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

C13H18F4N4O — CID 175397026

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CCC(F)F
InChIInChI=1S/C13H18F4N4O/c14-9(15)3-6-21-12(11(18)22)19-10(20-21)7-8-1-4-13(16,17)5-2-8/h8-9H,1-7H2,(H2,18,22)
InChIKeyGTOCVAZMYYAPTC-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.40
Rot. Bonds6

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

5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide (PubChem CID 175397026) has the molecular formula C13H18F4N4O and a molecular weight of 322.31 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide
PubChem CID175397026
Molecular FormulaC13H18F4N4O
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CCC(F)F
InChIInChI=1S/C13H18F4N4O/c14-9(15)3-6-21-12(11(18)22)19-10(20-21)7-8-1-4-13(16,17)5-2-8/h8-9H,1-7H2,(H2,18,22)
InChIKeyGTOCVAZMYYAPTC-UHFFFAOYSA-N
XLogP2.40
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-(3,3-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-(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
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
5-[(4,4-Difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazole-3-carboxamide
CID 175397373

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide (CID 175397026) is 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CCC(F)F.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is GTOCVAZMYYAPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N4O/c14-9(15)3-6-21-12(11(18)22)19-10(20-21)7-8-1-4-13(16,17)5-2-8/h8-9H,1-7H2,(H2,18,22).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide?
5-[(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 322.31 g/mol, XLogP of 2.40, 6 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-(3,3-difluoropropyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).