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
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
4. Computational chemical data
- Molecular Weight: 346.421g/mol
- Molecular Formula: C11H10O6
- 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
-
-
- Tel:732 355 9920 ext. 102
6. Realated Product Infomation
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