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

C9H7F2N3S — CID 57364042

IUPAC3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C9H7F2N3S/c10-7(11)8-12-13-9(15)14(8)6-4-2-1-3-5-6/h1-5,7H,(H,13,15)
InChIKeyCJYGJXHFDNZALW-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.87
Rot. Bonds2

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

3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 57364042) has the molecular formula C9H7F2N3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID57364042
Molecular FormulaC9H7F2N3S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C9H7F2N3S/c10-7(11)8-12-13-9(15)14(8)6-4-2-1-3-5-6/h1-5,7H,(H,13,15)
InChIKeyCJYGJXHFDNZALW-UHFFFAOYSA-N
XLogP2.87
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.87
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-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 57364042) is 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is FC(F)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CJYGJXHFDNZALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S/c10-7(11)8-12-13-9(15)14(8)6-4-2-1-3-5-6/h1-5,7H,(H,13,15).
What are the key properties of 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 227.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 57364042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).