N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

C20H21F3N4O2S2 — CID 45233110

IUPACN-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1CSc1nnc(C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C20H21F3N4O2S2/c1-13-8-4-5-9-15(13)12-30-19-25-24-18(27(19)3)14(2)26-31(28,29)17-11-7-6-10-16(17)20(21,22)23/h4-11,14,26H,12H2,1-3H3
InChIKeyYLUZVCCAKWUONZ-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.47
Rot. Bonds7

About N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 45233110) has the molecular formula C20H21F3N4O2S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID45233110
Molecular FormulaC20H21F3N4O2S2
Molecular Weight470.54 g/mol
Exact Mass470.11
IUPAC NameN-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1CSc1nnc(C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C20H21F3N4O2S2/c1-13-8-4-5-9-15(13)12-30-19-25-24-18(27(19)3)14(2)26-31(28,29)17-11-7-6-10-16(17)20(21,22)23/h4-11,14,26H,12H2,1-3H3
InChIKeyYLUZVCCAKWUONZ-UHFFFAOYSA-N
XLogP4.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 45233110) is N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is Cc1ccccc1CSc1nnc(C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1C.
What is the InChIKey of N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YLUZVCCAKWUONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S2/c1-13-8-4-5-9-15(13)12-30-19-25-24-18(27(19)3)14(2)26-31(28,29)17-11-7-6-10-16(17)20(21,22)23/h4-11,14,26H,12H2,1-3H3.
What are the key properties of N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 470.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 45233110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).