2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C10H8ClF2N3O — CID 19371922

IUPAC2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H8ClF2N3O/c1-6-14-16(10(17)15(6)9(12)13)8-5-3-2-4-7(8)11/h2-5,9H,1H3
InChIKeyIEACZNNMOISSBA-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.39
Rot. Bonds2

About 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 19371922) has the molecular formula C10H8ClF2N3O and a molecular weight of 259.64 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID19371922
Molecular FormulaC10H8ClF2N3O
Molecular Weight259.64 g/mol
Exact Mass259.03
IUPAC Name2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H8ClF2N3O/c1-6-14-16(10(17)15(6)9(12)13)8-5-3-2-4-7(8)11/h2-5,9H,1H3
InChIKeyIEACZNNMOISSBA-UHFFFAOYSA-N
XLogP2.39
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one 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 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 19371922) is 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccccc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is IEACZNNMOISSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3O/c1-6-14-16(10(17)15(6)9(12)13)8-5-3-2-4-7(8)11/h2-5,9H,1H3.
What are the key properties of 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 259.64 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 19371922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).