4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

C13H15F3N4O2S — CID 10150060

IUPAC4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCC(C)Cc1nc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H15F3N4O2S/c1-8(2)7-11-18-12(13(14,15)16)19-20(11)9-3-5-10(6-4-9)23(17,21)22/h3-6,8H,7H2,1-2H3,(H2,17,21,22)
InChIKeyZQQHJBKQKGVDRO-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.13
Rot. Bonds4

About 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 10150060) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID10150060
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCC(C)Cc1nc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H15F3N4O2S/c1-8(2)7-11-18-12(13(14,15)16)19-20(11)9-3-5-10(6-4-9)23(17,21)22/h3-6,8H,7H2,1-2H3,(H2,17,21,22)
InChIKeyZQQHJBKQKGVDRO-UHFFFAOYSA-N
XLogP2.13
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 10150060) is 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is CC(C)Cc1nc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is ZQQHJBKQKGVDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-8(2)7-11-18-12(13(14,15)16)19-20(11)9-3-5-10(6-4-9)23(17,21)22/h3-6,8H,7H2,1-2H3,(H2,17,21,22).
What are the key properties of 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 348.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10150060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).