4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

C9H7F2N3S — CID 29072958

IUPAC4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C9H7F2N3S/c1-5-12-13-9(15)14(5)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,13,15)
InChIKeyCQQGPEVTJLISQW-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.52
Rot. Bonds1

About 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione

4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 29072958) has the molecular formula C9H7F2N3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID29072958
Molecular FormulaC9H7F2N3S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C9H7F2N3S/c1-5-12-13-9(15)14(5)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,13,15)
InChIKeyCQQGPEVTJLISQW-UHFFFAOYSA-N
XLogP2.52
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 29072958) is 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CQQGPEVTJLISQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S/c1-5-12-13-9(15)14(5)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,13,15).
What are the key properties of 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 227.24 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29072958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).