3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione

C14H9Cl2N3S — CID 899210

IUPAC3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H9Cl2N3S/c15-9-4-3-5-10(8-9)19-13(17-18-14(19)20)11-6-1-2-7-12(11)16/h1-8H,(H,18,20)
InChIKeyYYIJGKCGSLRVRG-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.90
Rot. Bonds2

About 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 899210) has the molecular formula C14H9Cl2N3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID899210
Molecular FormulaC14H9Cl2N3S
Molecular Weight322.22 g/mol
Exact Mass320.99
IUPAC Name3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2Cl)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H9Cl2N3S/c15-9-4-3-5-10(8-9)19-13(17-18-14(19)20)11-6-1-2-7-12(11)16/h1-8H,(H,18,20)
InChIKeyYYIJGKCGSLRVRG-UHFFFAOYSA-N
XLogP4.90
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 1473302
3-(2-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 2164226
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride
CID 163329748
4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 5253513
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2375063
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 899210) is 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2Cl)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YYIJGKCGSLRVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S/c15-9-4-3-5-10(8-9)19-13(17-18-14(19)20)11-6-1-2-7-12(11)16/h1-8H,(H,18,20).
What are the key properties of 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 322.22 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 899210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).