1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide

C15H18F2N4O3S — CID 167983319

IUPAC1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide
SMILESCCC(C)CS(=O)(=O)NC(=O)c1nnn(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C15H18F2N4O3S/c1-4-9(2)8-25(23,24)19-15(22)14-10(3)21(20-18-14)11-5-6-12(16)13(17)7-11/h5-7,9H,4,8H2,1-3H3,(H,19,22)
InChIKeyIMLUWRZSWVWUBI-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.96
Rot. Bonds6

About 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide

1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide (PubChem CID 167983319) has the molecular formula C15H18F2N4O3S and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide
PubChem CID167983319
Molecular FormulaC15H18F2N4O3S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Name1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide
SMILESCCC(C)CS(=O)(=O)NC(=O)c1nnn(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C15H18F2N4O3S/c1-4-9(2)8-25(23,24)19-15(22)14-10(3)21(20-18-14)11-5-6-12(16)13(17)7-11/h5-7,9H,4,8H2,1-3H3,(H,19,22)
InChIKeyIMLUWRZSWVWUBI-UHFFFAOYSA-N
XLogP1.96
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 138002510
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246289
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 167868692
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
N-(1-amino-2-methylpropan-2-yl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 119524638
1-(3-fluoro-4-methylphenyl)-N-(4-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246369
1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 46858085
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide (CID 167983319) is 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide is CCC(C)CS(=O)(=O)NC(=O)c1nnn(-c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide?
The InChIKey is IMLUWRZSWVWUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3S/c1-4-9(2)8-25(23,24)19-15(22)14-10(3)21(20-18-14)11-5-6-12(16)13(17)7-11/h5-7,9H,4,8H2,1-3H3,(H,19,22).
What are the key properties of 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide?
1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide is sourced from PubChem (CID 167983319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).