2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one

C13H14FN3O — CID 3433313

IUPAC2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccccc1F
InChIInChI=1S/C13H14FN3O/c1-9-15-16(8-10-6-7-10)13(18)17(9)12-5-3-2-4-11(12)14/h2-5,10H,6-8H2,1H3
InChIKeyNEZBLRCFLZUKNV-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.89
Rot. Bonds3

About 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3433313) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3433313
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccccc1F
InChIInChI=1S/C13H14FN3O/c1-9-15-16(8-10-6-7-10)13(18)17(9)12-5-3-2-4-11(12)14/h2-5,10H,6-8H2,1H3
InChIKeyNEZBLRCFLZUKNV-UHFFFAOYSA-N
XLogP1.89
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-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-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 3433313) is 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1-c1ccccc1F.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is NEZBLRCFLZUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-15-16(8-10-6-7-10)13(18)17(9)12-5-3-2-4-11(12)14/h2-5,10H,6-8H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 247.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3433313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).