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

C12H18F2N4O — CID 175397162

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCn1nc(CC2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C12H18F2N4O/c1-2-18-11(10(15)19)16-9(17-18)7-8-3-5-12(13,14)6-4-8/h8H,2-7H2,1H3,(H2,15,19)
InChIKeyNJOUMYMDZZZKGV-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.76
Rot. Bonds4

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

5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 175397162) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID175397162
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCn1nc(CC2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C12H18F2N4O/c1-2-18-11(10(15)19)16-9(17-18)7-8-3-5-12(13,14)6-4-8/h8H,2-7H2,1H3,(H2,15,19)
InChIKeyNJOUMYMDZZZKGV-UHFFFAOYSA-N
XLogP1.76
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.76
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-(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
2-(cyclopropylmethyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175395403
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-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide (CID 175397162) is 5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide is CCn1nc(CC2CCC(F)(F)CC2)nc1C(N)=O.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is NJOUMYMDZZZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-2-18-11(10(15)19)16-9(17-18)7-8-3-5-12(13,14)6-4-8/h8H,2-7H2,1H3,(H2,15,19).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide?
5-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 272.30 g/mol, XLogP of 1.76, 4 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-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).