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

C13H20F2N4O — CID 175395411

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1nc(CC2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C13H20F2N4O/c1-8(2)19-12(11(16)20)17-10(18-19)7-9-3-5-13(14,15)6-4-9/h8-9H,3-7H2,1-2H3,(H2,16,20)
InChIKeyUMBNTKOMJUVSKR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.33
Rot. Bonds4

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

5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 175395411) has the molecular formula C13H20F2N4O and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID175395411
Molecular FormulaC13H20F2N4O
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1nc(CC2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C13H20F2N4O/c1-8(2)19-12(11(16)20)17-10(18-19)7-9-3-5-13(14,15)6-4-9/h8-9H,3-7H2,1-2H3,(H2,16,20)
InChIKeyUMBNTKOMJUVSKR-UHFFFAOYSA-N
XLogP2.33
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.33
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
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
N-(4,4-difluorocyclohexyl)-5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 175395413
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
5-[(4,4-Difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide
CID 175397162
N-(4,4-difluorocyclohexyl)-2-ethyl-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397165

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 175395411) is 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)n1nc(CC2CCC(F)(F)CC2)nc1C(N)=O.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is UMBNTKOMJUVSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O/c1-8(2)19-12(11(16)20)17-10(18-19)7-9-3-5-13(14,15)6-4-9/h8-9H,3-7H2,1-2H3,(H2,16,20).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?
5-[(4,4-difluorocyclohexyl)methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.33, 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-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175395411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).