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

C17H13ClN6S — CID 2797955

IUPAC4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)nc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN6S/c1-11-15(22-24(21-11)14-5-3-2-4-6-14)16-19-20-17(25)23(16)13-9-7-12(18)8-10-13/h2-10H,1H3,(H,20,25)
InChIKeyFNEGZYGAOIYPDR-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.14
Rot. Bonds3

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

4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 2797955) has the molecular formula C17H13ClN6S and a molecular weight of 368.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID2797955
Molecular FormulaC17H13ClN6S
Molecular Weight368.85 g/mol
Exact Mass368.06
IUPAC Name4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)nc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN6S/c1-11-15(22-24(21-11)14-5-3-2-4-6-14)16-19-20-17(25)23(16)13-9-7-12(18)8-10-13/h2-10H,1H3,(H,20,25)
InChIKeyFNEGZYGAOIYPDR-UHFFFAOYSA-N
XLogP4.14
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 2797955) is 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)nc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FNEGZYGAOIYPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6S/c1-11-15(22-24(21-11)14-5-3-2-4-6-14)16-19-20-17(25)23(16)13-9-7-12(18)8-10-13/h2-10H,1H3,(H,20,25).
What are the key properties of 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 368.85 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(5-methyl-2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2797955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).