2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione

C15H11F2N3S — CID 2062370

IUPAC2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESFC(F)n1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C15H11F2N3S/c16-14(17)20-15(21)19(12-9-5-2-6-10-12)13(18-20)11-7-3-1-4-8-11/h1-10,14H
InChIKeyGVFPRQSJAMUMMN-UHFFFAOYSA-N
MW303.34 g/mol
LogP4.47
Rot. Bonds3

About 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione

2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 2062370) has the molecular formula C15H11F2N3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID2062370
Molecular FormulaC15H11F2N3S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESFC(F)n1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C15H11F2N3S/c16-14(17)20-15(21)19(12-9-5-2-6-10-12)13(18-20)11-7-3-1-4-8-11/h1-10,14H
InChIKeyGVFPRQSJAMUMMN-UHFFFAOYSA-N
XLogP4.47
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.47
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 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione (CID 2062370) is 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione is FC(F)n1nc(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is GVFPRQSJAMUMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3S/c16-14(17)20-15(21)19(12-9-5-2-6-10-12)13(18-20)11-7-3-1-4-8-11/h1-10,14H.
What are the key properties of 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 303.34 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2062370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).