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

C10H9F3N4O2S2 — CID 5159135

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H9F3N4O2S2/c1-20-9-14-8(15-16-9)17-21(18,19)7-4-2-3-6(5-7)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyJVNZAICKIMRUBB-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.35
Rot. Bonds4

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

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 5159135) has the molecular formula C10H9F3N4O2S2 and a molecular weight of 338.34 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID5159135
Molecular FormulaC10H9F3N4O2S2
Molecular Weight338.34 g/mol
Exact Mass338.01
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H9F3N4O2S2/c1-20-9-14-8(15-16-9)17-21(18,19)7-4-2-3-6(5-7)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyJVNZAICKIMRUBB-UHFFFAOYSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 5159135) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide is CSc1n[nH]c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JVNZAICKIMRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S2/c1-20-9-14-8(15-16-9)17-21(18,19)7-4-2-3-6(5-7)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 338.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 5159135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).