3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C16H14F2N4O2S — CID 22771742

IUPAC3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1cccc(Cn2cnc(NS(=O)(=O)c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C16H14F2N4O2S/c1-11-3-2-4-12(7-11)9-22-10-19-16(20-22)21-25(23,24)13-5-6-14(17)15(18)8-13/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyXIQMXQCVFANQFT-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.71
Rot. Bonds5

About 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22771742) has the molecular formula C16H14F2N4O2S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22771742
Molecular FormulaC16H14F2N4O2S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1cccc(Cn2cnc(NS(=O)(=O)c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C16H14F2N4O2S/c1-11-3-2-4-12(7-11)9-22-10-19-16(20-22)21-25(23,24)13-5-6-14(17)15(18)8-13/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyXIQMXQCVFANQFT-UHFFFAOYSA-N
XLogP2.71
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22771742) is 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is Cc1cccc(Cn2cnc(NS(=O)(=O)c3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is XIQMXQCVFANQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2S/c1-11-3-2-4-12(7-11)9-22-10-19-16(20-22)21-25(23,24)13-5-6-14(17)15(18)8-13/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 364.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22771742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).