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

C15H13N3S — CID 803041

IUPAC3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3S/c1-11-7-9-12(10-8-11)14-16-17-15(19)18(14)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,19)
InChIKeyLALVKWMNBBEACB-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.91
Rot. Bonds2

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

3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 803041) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID803041
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3S/c1-11-7-9-12(10-8-11)14-16-17-15(19)18(14)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,19)
InChIKeyLALVKWMNBBEACB-UHFFFAOYSA-N
XLogP3.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.91
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 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 803041) is 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LALVKWMNBBEACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-11-7-9-12(10-8-11)14-16-17-15(19)18(14)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,19).
What are the key properties of 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 803041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).