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

C13H18F4N4O — CID 175397027

IUPACN-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCC(F)(F)CC2)n(CCC(F)F)n1
InChIInChI=1S/C13H18F4N4O/c1-8-18-11(21(20-8)7-4-10(14)15)12(22)19-9-2-5-13(16,17)6-3-9/h9-10H,2-7H2,1H3,(H,19,22)
InChIKeyALNJSUZHKPIWDZ-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.55
Rot. Bonds5

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

N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 175397027) has the molecular formula C13H18F4N4O and a molecular weight of 322.31 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID175397027
Molecular FormulaC13H18F4N4O
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCC(F)(F)CC2)n(CCC(F)F)n1
InChIInChI=1S/C13H18F4N4O/c1-8-18-11(21(20-8)7-4-10(14)15)12(22)19-9-2-5-13(16,17)6-3-9/h9-10H,2-7H2,1H3,(H,19,22)
InChIKeyALNJSUZHKPIWDZ-UHFFFAOYSA-N
XLogP2.55
TPSA59.81 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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10894794, Comp. Code No. GLP-140
CID 96445883
N-(2-acetamidoethyl)-2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53565306
2,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 119036946
5-cyclopropyl-2-methyl-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-1,2,4-triazole-3-carboxamide
CID 129507962
N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 164634953
N-[(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]acetamide
CID 69756727
N-methyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 132182643
5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide
CID 162752999
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
N-(4,4-difluorocyclohexyl)-5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 175395413
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 N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 175397027) is N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC2CCC(F)(F)CC2)n(CCC(F)F)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ALNJSUZHKPIWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N4O/c1-8-18-11(21(20-8)7-4-10(14)15)12(22)19-9-2-5-13(16,17)6-3-9/h9-10H,2-7H2,1H3,(H,19,22).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 322.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).