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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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).