2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide

C21H21F3N4O3S2 — CID 23406228

IUPAC2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O3S2/c1-3-17(19(29)25-16-12-8-7-11-15(16)21(22,23)24)32-20-27-26-18(28(20)2)13-33(30,31)14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3,(H,25,29)
InChIKeyLAZGXLVYEMMYCB-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.32
Rot. Bonds8

About 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide

2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 23406228) has the molecular formula C21H21F3N4O3S2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID23406228
Molecular FormulaC21H21F3N4O3S2
Molecular Weight498.55 g/mol
Exact Mass498.10
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O3S2/c1-3-17(19(29)25-16-12-8-7-11-15(16)21(22,23)24)32-20-27-26-18(28(20)2)13-33(30,31)14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3,(H,25,29)
InChIKeyLAZGXLVYEMMYCB-UHFFFAOYSA-N
XLogP4.32
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 23406478
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 23406322
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 23407048
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406538
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 23406197
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
CID 23406537
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
CID 23407047

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide (CID 23406228) is 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide is CCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is LAZGXLVYEMMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S2/c1-3-17(19(29)25-16-12-8-7-11-15(16)21(22,23)24)32-20-27-26-18(28(20)2)13-33(30,31)14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3,(H,25,29).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 498.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 23406228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).