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

C12H10F6N4O2S2 — CID 2805441

IUPACN-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C12H10F6N4O2S2/c1-22-10(25-2)19-9(20-22)21-26(23,24)8-4-6(11(13,14)15)3-7(5-8)12(16,17)18/h3-5H,1-2H3,(H,20,21)
InChIKeyGNBQPPATOOYVRS-UHFFFAOYSA-N
MW420.36 g/mol
LogP3.38
Rot. Bonds4

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

N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2805441) has the molecular formula C12H10F6N4O2S2 and a molecular weight of 420.36 g/mol. Its IUPAC name is N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2805441
Molecular FormulaC12H10F6N4O2S2
Molecular Weight420.36 g/mol
Exact Mass420.01
IUPAC NameN-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C12H10F6N4O2S2/c1-22-10(25-2)19-9(20-22)21-26(23,24)8-4-6(11(13,14)15)3-7(5-8)12(16,17)18/h3-5H,1-2H3,(H,20,21)
InChIKeyGNBQPPATOOYVRS-UHFFFAOYSA-N
XLogP3.38
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2805441) is N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide is CSc1nc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1C.
What is the InChIKey of N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is GNBQPPATOOYVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N4O2S2/c1-22-10(25-2)19-9(20-22)21-26(23,24)8-4-6(11(13,14)15)3-7(5-8)12(16,17)18/h3-5H,1-2H3,(H,20,21).
What are the key properties of N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 420.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2805441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).