4-((2,4-DICHLOROBENZYL)AMINO)-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL structure

3D Mol Similar

4-((2,4-DICHLOROBENZYL)AMINO)-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL

Iupac Name：2-(2-heptoxyquinolin-6-yl)-2-nitropropan-1-ol

CAS No.: 1225230-03-4

Molecular Weight：346.421

Modify Date.: 2022-03-01 15:07

Request For Quotation

1. Names and Identifiers

1.1 Name: 4-((2,4-DICHLOROBENZYL)AMINO)-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL
1.2 Synonyms: 3H-1,2,4-Triazole-3-thione, 4-[[(2,4-dichlorophenyl)methyl]amino]-2,4-dihydro-5-methyl- 4-[(2,4-Dichlorobenzyl)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 4H-1,2,4-triazole-3-thiol, 4-[[(2,4-dichlorophenyl)methyl]amino]-5-methyl- ZERENEX E/6028570

1.3 CAS No.: 1225230-03-4

1.4 CID: 86642936

1.5 Molecular Formula: C₁₁H₁₀O₆ (isomer)

1.6 Inchi: InChI=1S/C19H26N2O4/c1-3-4-5-6-7-12-25-18-11-8-15-13-16(9-10-17(15)20-18)19(2,14-22)21(23)24/h8-11,13,22H,3-7,12,14H2,1-2H3

1.7 InChkey: PNLIFYAJEDXMHR-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCCCCOC1=NC2=C(C=C1)C=C(C=C2)C(C)(CO)[N+](=O)[O-]

1.9 Isomers Smiles: CCCCCCCOC1=NC2=C(C=C1)C=C(C=C2)C(C)(CO)[N+](=O)[O-]

2. Properties

3.1 Refractive index: 1.566

3.1 Precise Quality: 346.189270

3.1 logP: 5.37

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight: 346.421g/mol
Molecular Formula: C_₁₁H_₁₀O_₆
Compound Is Canonicalized: True
XLogP3-AA: 4.7
Exact Mass: 346.18925731
Monoisotopic Mass: 346.18925731
Complexity: 415
Rotatable Bond Count: 9
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 88.2
Heavy Atom Count: 25
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAECAAADIihngIyxPIYVgChAyRiRwCCiCAhIiAomCA2bJgONuLEsZuOeCjkwBHI6AeQ0PEOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

5. Recommended Suppliers

Global2SuppliersView all >>

Shanghai Zhiyue Biotechnology Co., Ltd. Manufacturer

Tel:

1225230-03-4

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/04/01

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Princeton BioMolecular Research, Inc. Manufacturer

Tel:732 355 9920 ext. 102

4-((2,4-DICHLOROBENZYL)AMINO)-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/11/25

Inquire

6. Realated Product Infomation

306936-92-5 5-(3,4-DICHLOROBENZYL)-4-PROPYL-1,2,4-TRIAZOLE-3-THIOL

344269-70-1 5-([(2,6-DICHLOROBENZYL)SULFANYL]METHYL)-4-ETHYL-4H-1,2,4-TRIAZOLE-3-THIOL

344272-66-8 5-([(2,4-DICHLOROBENZYL)SULFANYL]METHYL)-4-ISOPROPYL-4H-1,2,4-TRIAZOLE-3-THIOL

339008-21-8 5-{3-[(2,4-dichlorobenzyl)oxy]-2-thienyl}-4h-1,2,4-triazole-3-thiol

306936-93-6 5-(3,4-DICHLOROBENZYL)-1,3,4-OXADIAZOLE-2-THIOL

306937-18-8 5-[3-(TERT-BUTYL)-1-(2,4-DICHLOROBENZYL)-1H-PYRAZOL-5-YL]-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL

1006358-33-3 4-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1h-pyrazol-4-yl]-5-ethyl-4h-1,2,4-triazole-3-thiol

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