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

C13H19F3N4O — CID 175397414

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CCCF
InChIInChI=1S/C13H19F3N4O/c14-6-1-7-20-12(11(17)21)18-10(19-20)8-9-2-4-13(15,16)5-3-9/h9H,1-8H2,(H2,17,21)
InChIKeyXDJZMXUAUDTCFP-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.10
Rot. Bonds6

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

5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide (PubChem CID 175397414) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide
PubChem CID175397414
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CCCF
InChIInChI=1S/C13H19F3N4O/c14-6-1-7-20-12(11(17)21)18-10(19-20)8-9-2-4-13(15,16)5-3-9/h9H,1-8H2,(H2,17,21)
InChIKeyXDJZMXUAUDTCFP-UHFFFAOYSA-N
XLogP2.10
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139295573
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
1-[(3,3-Difluorocyclopentyl)methyl]-1,2,4-triazole-3-carboxamide
CID 145225341
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
2-(3,3-Difluorobutyl)-5-[(4,4-difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide
CID 175397158

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide (CID 175397414) is 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(CC2CCC(F)(F)CC2)nn1CCCF.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XDJZMXUAUDTCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c14-6-1-7-20-12(11(17)21)18-10(19-20)8-9-2-4-13(15,16)5-3-9/h9H,1-8H2,(H2,17,21).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide?
5-[(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 2.10, 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-fluoropropyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).