4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one

C17H20F3N3O — CID 167496081

IUPAC4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2F)n(CC2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C17H20F3N3O/c1-22-16(24)23(11-12-6-8-17(19,20)9-7-12)15(21-22)10-13-4-2-3-5-14(13)18/h2-5,12H,6-11H2,1H3
InChIKeyRHVFFOABIILFIP-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.14
Rot. Bonds4

About 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one

4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496081) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID167496081
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2F)n(CC2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C17H20F3N3O/c1-22-16(24)23(11-12-6-8-17(19,20)9-7-12)15(21-22)10-13-4-2-3-5-14(13)18/h2-5,12H,6-11H2,1H3
InChIKeyRHVFFOABIILFIP-UHFFFAOYSA-N
XLogP3.14
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-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 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one (CID 167496081) is 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2ccccc2F)n(CC2CCC(F)(F)CC2)c1=O.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is RHVFFOABIILFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-22-16(24)23(11-12-6-8-17(19,20)9-7-12)15(21-22)10-13-4-2-3-5-14(13)18/h2-5,12H,6-11H2,1H3.
What are the key properties of 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 339.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)methyl]-5-[(2-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).