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

C11H8F6N4O2S2 — CID 3870708

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8F6N4O2S2/c1-24-9-18-8(19-20-9)21-25(22,23)7-3-5(10(12,13)14)2-6(4-7)11(15,16)17/h2-4H,1H3,(H2,18,19,20,21)
InChIKeyFDWDYAMEJGFVJK-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.37
Rot. Bonds4

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

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 3870708) has the molecular formula C11H8F6N4O2S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID3870708
Molecular FormulaC11H8F6N4O2S2
Molecular Weight406.33 g/mol
Exact Mass406.00
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8F6N4O2S2/c1-24-9-18-8(19-20-9)21-25(22,23)7-3-5(10(12,13)14)2-6(4-7)11(15,16)17/h2-4H,1H3,(H2,18,19,20,21)
InChIKeyFDWDYAMEJGFVJK-UHFFFAOYSA-N
XLogP3.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.37
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)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 3870708) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide is CSc1n[nH]c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is FDWDYAMEJGFVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N4O2S2/c1-24-9-18-8(19-20-9)21-25(22,23)7-3-5(10(12,13)14)2-6(4-7)11(15,16)17/h2-4H,1H3,(H2,18,19,20,21).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 406.33 g/mol, XLogP of 3.37, 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)-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3870708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).