N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide

C9H7F3N4O2S — CID 4521037

IUPACN-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4O2S/c10-9(11,12)6-2-1-3-7(4-6)19(17,18)16-8-13-5-14-15-8/h1-5H,(H2,13,14,15,16)
InChIKeyJMVKJHYEAIZEHE-UHFFFAOYSA-N
MW292.24 g/mol
LogP1.62
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide

N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4521037) has the molecular formula C9H7F3N4O2S and a molecular weight of 292.24 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4521037
Molecular FormulaC9H7F3N4O2S
Molecular Weight292.24 g/mol
Exact Mass292.02
IUPAC NameN-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncn[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4O2S/c10-9(11,12)6-2-1-3-7(4-6)19(17,18)16-8-13-5-14-15-8/h1-5H,(H2,13,14,15,16)
InChIKeyJMVKJHYEAIZEHE-UHFFFAOYSA-N
XLogP1.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 4521037) is N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ncn[nH]1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JMVKJHYEAIZEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2S/c10-9(11,12)6-2-1-3-7(4-6)19(17,18)16-8-13-5-14-15-8/h1-5H,(H2,13,14,15,16).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 292.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4521037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).