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

C20H21F3N4O2S — CID 122455330

IUPAC3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)CCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1
InChIInChI=1S/C20H21F3N4O2S/c1-14(2)10-11-15-13-27(26-24-15)16-6-5-7-17(12-16)30(28,29)25-19-9-4-3-8-18(19)20(21,22)23/h3-9,12-14,25H,10-11H2,1-2H3
InChIKeyQOLBMHAGFOUPHC-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.68
Rot. Bonds7

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

3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 122455330) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID122455330
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)CCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1
InChIInChI=1S/C20H21F3N4O2S/c1-14(2)10-11-15-13-27(26-24-15)16-6-5-7-17(12-16)30(28,29)25-19-9-4-3-8-18(19)20(21,22)23/h3-9,12-14,25H,10-11H2,1-2H3
InChIKeyQOLBMHAGFOUPHC-UHFFFAOYSA-N
XLogP4.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 122455330) is 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)CCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1.
What is the InChIKey of 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is QOLBMHAGFOUPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-14(2)10-11-15-13-27(26-24-15)16-6-5-7-17(12-16)30(28,29)25-19-9-4-3-8-18(19)20(21,22)23/h3-9,12-14,25H,10-11H2,1-2H3.
What are the key properties of 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 438.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutyl)triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 122455330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).