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

C18H17F3N4O2S2 — CID 3232065

IUPACN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)nnc1SCc1ccccc1
InChIInChI=1S/C18H17F3N4O2S2/c1-25-16(23-24-17(25)28-12-13-6-3-2-4-7-13)11-22-29(26,27)15-9-5-8-14(10-15)18(19,20)21/h2-10,22H,11-12H2,1H3
InChIKeyOXFZNGHVQUGJEG-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.60
Rot. Bonds7

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

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3232065) has the molecular formula C18H17F3N4O2S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3232065
Molecular FormulaC18H17F3N4O2S2
Molecular Weight442.49 g/mol
Exact Mass442.07
IUPAC NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)nnc1SCc1ccccc1
InChIInChI=1S/C18H17F3N4O2S2/c1-25-16(23-24-17(25)28-12-13-6-3-2-4-7-13)11-22-29(26,27)15-9-5-8-14(10-15)18(19,20)21/h2-10,22H,11-12H2,1H3
InChIKeyOXFZNGHVQUGJEG-UHFFFAOYSA-N
XLogP3.60
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 3232065) is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is Cn1c(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)nnc1SCc1ccccc1.
What is the InChIKey of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OXFZNGHVQUGJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S2/c1-25-16(23-24-17(25)28-12-13-6-3-2-4-7-13)11-22-29(26,27)15-9-5-8-14(10-15)18(19,20)21/h2-10,22H,11-12H2,1H3.
What are the key properties of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 442.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3232065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).