N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide

C12H16F4N4O — CID 175397374

IUPACN-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCC(F)(F)CC2)n(CC(F)F)n1
InChIInChI=1S/C12H16F4N4O/c1-7-17-10(20(19-7)6-9(13)14)11(21)18-8-2-4-12(15,16)5-3-8/h8-9H,2-6H2,1H3,(H,18,21)
InChIKeyNVIZZFVTKHWAOE-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.16
Rot. Bonds4

About N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 175397374) has the molecular formula C12H16F4N4O and a molecular weight of 308.28 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID175397374
Molecular FormulaC12H16F4N4O
Molecular Weight308.28 g/mol
Exact Mass308.13
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCC(F)(F)CC2)n(CC(F)F)n1
InChIInChI=1S/C12H16F4N4O/c1-7-17-10(20(19-7)6-9(13)14)11(21)18-8-2-4-12(15,16)5-3-8/h8-9H,2-6H2,1H3,(H,18,21)
InChIKeyNVIZZFVTKHWAOE-UHFFFAOYSA-N
XLogP2.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide 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 N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 175397374) is N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC2CCC(F)(F)CC2)n(CC(F)F)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is NVIZZFVTKHWAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4O/c1-7-17-10(20(19-7)6-9(13)14)11(21)18-8-2-4-12(15,16)5-3-8/h8-9H,2-6H2,1H3,(H,18,21).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 308.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).