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

C14H20F4N4O — CID 175397160

IUPAC2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCC(F)(F)CC2)n(CCC(C)(F)F)n1
InChIInChI=1S/C14H20F4N4O/c1-9-19-11(22(21-9)8-7-13(2,15)16)12(23)20-10-3-5-14(17,18)6-4-10/h10H,3-8H2,1-2H3,(H,20,23)
InChIKeyUSJZVTIVJZYEIW-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.94
Rot. Bonds5

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

2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 175397160) has the molecular formula C14H20F4N4O and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID175397160
Molecular FormulaC14H20F4N4O
Molecular Weight336.33 g/mol
Exact Mass336.16
IUPAC Name2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC2CCC(F)(F)CC2)n(CCC(C)(F)F)n1
InChIInChI=1S/C14H20F4N4O/c1-9-19-11(22(21-9)8-7-13(2,15)16)12(23)20-10-3-5-14(17,18)6-4-10/h10H,3-8H2,1-2H3,(H,20,23)
InChIKeyUSJZVTIVJZYEIW-UHFFFAOYSA-N
XLogP2.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.94
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
N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397027

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 175397160) is 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC2CCC(F)(F)CC2)n(CCC(C)(F)F)n1.
What is the InChIKey of 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is USJZVTIVJZYEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4N4O/c1-9-19-11(22(21-9)8-7-13(2,15)16)12(23)20-10-3-5-14(17,18)6-4-10/h10H,3-8H2,1-2H3,(H,20,23).
What are the key properties of 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide?
2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 336.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175397160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).