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

C12H16F4N4O — CID 175397373

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CC(F)F
InChIInChI=1S/C12H16F4N4O/c13-8(14)6-20-11(10(17)21)18-9(19-20)5-7-1-3-12(15,16)4-2-7/h7-8H,1-6H2,(H2,17,21)
InChIKeyIIVSDPJFQJWDSF-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.01
Rot. Bonds5

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

5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 175397373) has the molecular formula C12H16F4N4O and a molecular weight of 308.28 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID175397373
Molecular FormulaC12H16F4N4O
Molecular Weight308.28 g/mol
Exact Mass308.13
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CC(F)F
InChIInChI=1S/C12H16F4N4O/c13-8(14)6-20-11(10(17)21)18-9(19-20)5-7-1-3-12(15,16)4-2-7/h7-8H,1-6H2,(H2,17,21)
InChIKeyIIVSDPJFQJWDSF-UHFFFAOYSA-N
XLogP2.01
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-cyclohexylpropyl]-2,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 164630970
6-amino-3-(3,3-difluorocyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139296120
1-[(3,3-Difluorocyclopentyl)methyl]-1,2,4-triazole-3-carboxamide
CID 145225341
6-(1,1,2,2,2-Pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 149153968
1-[(4,4-Difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
CID 157566266
2-(Cyclopropylmethyl)-5-[(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
CID 175395400
5-[(4,4-Difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 175395411
5-[(4,4-Difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175397026
2-(3,3-Difluorobutyl)-5-[(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
CID 175397158
5-[(4,4-Difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide
CID 175397162
5-[(4,4-Difluorocyclohexyl)methyl]-2-(2-fluoroethyl)-1,2,4-triazole-3-carboxamide
CID 175397192
5-[(4,4-Difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175397358

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide (CID 175397373) is 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CC(F)F.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is IIVSDPJFQJWDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N4O/c13-8(14)6-20-11(10(17)21)18-9(19-20)5-7-1-3-12(15,16)4-2-7/h7-8H,1-6H2,(H2,17,21).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide?
5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 308.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).