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

C13H18F4N4O — CID 175397358

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESCC(F)(F)Cn1nc(CC2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C13H18F4N4O/c1-12(14,15)7-21-11(10(18)22)19-9(20-21)6-8-2-4-13(16,17)5-3-8/h8H,2-7H2,1H3,(H2,18,22)
InChIKeyCSCSRENWCCEBDV-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.40
Rot. Bonds5

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

5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide (PubChem CID 175397358) has the molecular formula C13H18F4N4O and a molecular weight of 322.31 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide
PubChem CID175397358
Molecular FormulaC13H18F4N4O
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESCC(F)(F)Cn1nc(CC2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C13H18F4N4O/c1-12(14,15)7-21-11(10(18)22)19-9(20-21)6-8-2-4-13(16,17)5-3-8/h8H,2-7H2,1H3,(H2,18,22)
InChIKeyCSCSRENWCCEBDV-UHFFFAOYSA-N
XLogP2.40
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-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-(5,5-difluoro-2-methylcyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139295820
6-amino-3-(3,3-difluorocyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139296120
6-(1,1-Difluoro-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 145225608
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
N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397027
2-(3,3-Difluorobutyl)-5-[(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
CID 175397158
2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397160

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide (CID 175397358) is 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide is CC(F)(F)Cn1nc(CC2CCC(F)(F)CC2)nc1C(N)=O.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is CSCSRENWCCEBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N4O/c1-12(14,15)7-21-11(10(18)22)19-9(20-21)6-8-2-4-13(16,17)5-3-8/h8H,2-7H2,1H3,(H2,18,22).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide?
5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 322.31 g/mol, XLogP of 2.40, 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-difluoropropyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).