2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H21F3N4OS — CID 1130205

IUPAC2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4OS/c26-25(27,28)20-12-7-13-21(15-20)29-23(33)17-34-24-31-30-22(14-18-8-3-1-4-9-18)32(24)16-19-10-5-2-6-11-19/h1-13,15H,14,16-17H2,(H,29,33)
InChIKeyDERDXCNVTFUZSI-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.67
Rot. Bonds8

About 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1130205) has the molecular formula C25H21F3N4OS and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1130205
Molecular FormulaC25H21F3N4OS
Molecular Weight482.53 g/mol
Exact Mass482.14
IUPAC Name2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4OS/c26-25(27,28)20-12-7-13-21(15-20)29-23(33)17-34-24-31-30-22(14-18-8-3-1-4-9-18)32(24)16-19-10-5-2-6-11-19/h1-13,15H,14,16-17H2,(H,29,33)
InChIKeyDERDXCNVTFUZSI-UHFFFAOYSA-N
XLogP5.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1319265
2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126103323
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3632392
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19729851
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 112777015
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3929336
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1298680
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1206556
2-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3979903
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2228774

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1130205) is 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DERDXCNVTFUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4OS/c26-25(27,28)20-12-7-13-21(15-20)29-23(33)17-34-24-31-30-22(14-18-8-3-1-4-9-18)32(24)16-19-10-5-2-6-11-19/h1-13,15H,14,16-17H2,(H,29,33).
What are the key properties of 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 482.53 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1130205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).