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

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
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==
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1225230-03-4
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/04/01
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4-((2,4-DICHLOROBENZYL)AMINO)-5-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/11/25
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6. Realated Product Infomation