4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C17H15F3N4O2S — CID 17376069

IUPAC4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-12-5-7-15(8-6-12)27(25,26)23-16-21-11-24(22-16)10-13-3-2-4-14(9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyNHDYQMZWPGPGNP-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.45
Rot. Bonds5

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

4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 17376069) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID17376069
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C17H15F3N4O2S/c1-12-5-7-15(8-6-12)27(25,26)23-16-21-11-24(22-16)10-13-3-2-4-14(9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyNHDYQMZWPGPGNP-UHFFFAOYSA-N
XLogP3.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 17376069) is 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is NHDYQMZWPGPGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-12-5-7-15(8-6-12)27(25,26)23-16-21-11-24(22-16)10-13-3-2-4-14(9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,22,23).
What are the key properties of 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 17376069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).