5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione

C15H13N3S — CID 651312

IUPAC5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione
SMILESCc1nn(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-12-16-18(14-10-6-3-7-11-14)15(19)17(12)13-8-4-2-5-9-13/h2-11H,1H3
InChIKeyYFJOVPCPKPSCCE-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.70
Rot. Bonds2

About 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione

5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione (PubChem CID 651312) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione
PubChem CID651312
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione
SMILESCc1nn(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-12-16-18(14-10-6-3-7-11-14)15(19)17(12)13-8-4-2-5-9-13/h2-11H,1H3
InChIKeyYFJOVPCPKPSCCE-UHFFFAOYSA-N
XLogP3.70
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione (CID 651312) is 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione is Cc1nn(-c2ccccc2)c(=S)n1-c1ccccc1.
What is the InChIKey of 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is YFJOVPCPKPSCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-12-16-18(14-10-6-3-7-11-14)15(19)17(12)13-8-4-2-5-9-13/h2-11H,1H3.
What are the key properties of 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione?
5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 267.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 651312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).