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

C14H8Cl3N3S — CID 984192

IUPAC4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8Cl3N3S/c15-8-1-4-10(5-2-8)20-13(18-19-14(20)21)11-6-3-9(16)7-12(11)17/h1-7H,(H,19,21)
InChIKeyZLNXWIMQMQWAGJ-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.56
Rot. Bonds2

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

4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 984192) has the molecular formula C14H8Cl3N3S and a molecular weight of 356.67 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID984192
Molecular FormulaC14H8Cl3N3S
Molecular Weight356.67 g/mol
Exact Mass354.95
IUPAC Name4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8Cl3N3S/c15-8-1-4-10(5-2-8)20-13(18-19-14(20)21)11-6-3-9(16)7-12(11)17/h1-7H,(H,19,21)
InChIKeyZLNXWIMQMQWAGJ-UHFFFAOYSA-N
XLogP5.56
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 984192) is 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZLNXWIMQMQWAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3S/c15-8-1-4-10(5-2-8)20-13(18-19-14(20)21)11-6-3-9(16)7-12(11)17/h1-7H,(H,19,21).
What are the key properties of 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 356.67 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 984192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).