2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C25H22ClFN4OS — CID 16513944

IUPAC2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClFN4OS/c1-30(16-19-7-11-21(27)12-8-19)24(32)17-33-25-29-28-23(15-18-5-3-2-4-6-18)31(25)22-13-9-20(26)10-14-22/h2-14H,15-17H2,1H3
InChIKeyMPLAOYOEWQMASH-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.40
Rot. Bonds8

About 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 16513944) has the molecular formula C25H22ClFN4OS and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID16513944
Molecular FormulaC25H22ClFN4OS
Molecular Weight481.00 g/mol
Exact Mass480.12
IUPAC Name2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClFN4OS/c1-30(16-19-7-11-21(27)12-8-19)24(32)17-33-25-29-28-23(15-18-5-3-2-4-6-18)31(25)22-13-9-20(26)10-14-22/h2-14H,15-17H2,1H3
InChIKeyMPLAOYOEWQMASH-UHFFFAOYSA-N
XLogP5.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide 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-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 42411719
N-benzyl-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2477876
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7989620
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16518564
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 46436447
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7249980
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 37284673
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 34652272
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 16513944) is 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(F)cc1)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is MPLAOYOEWQMASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4OS/c1-30(16-19-7-11-21(27)12-8-19)24(32)17-33-25-29-28-23(15-18-5-3-2-4-6-18)31(25)22-13-9-20(26)10-14-22/h2-14H,15-17H2,1H3.
What are the key properties of 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 481.00 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 16513944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).