N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C24H21ClN4OS — CID 42746491

IUPACN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(Cl)cc1-n1c(CNC(=O)c2ccccc2)nnc1SCc1ccccc1
InChIInChI=1S/C24H21ClN4OS/c1-17-12-13-20(25)14-21(17)29-22(15-26-23(30)19-10-6-3-7-11-19)27-28-24(29)31-16-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeySEWMMYQLKAQBPW-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.45
Rot. Bonds7

About N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 42746491) has the molecular formula C24H21ClN4OS and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID42746491
Molecular FormulaC24H21ClN4OS
Molecular Weight448.98 g/mol
Exact Mass448.11
IUPAC NameN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(Cl)cc1-n1c(CNC(=O)c2ccccc2)nnc1SCc1ccccc1
InChIInChI=1S/C24H21ClN4OS/c1-17-12-13-20(25)14-21(17)29-22(15-26-23(30)19-10-6-3-7-11-19)27-28-24(29)31-16-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeySEWMMYQLKAQBPW-UHFFFAOYSA-N
XLogP5.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide 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

N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
CID 42746545
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
CID 42746497
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746589
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 42746491) is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(Cl)cc1-n1c(CNC(=O)c2ccccc2)nnc1SCc1ccccc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SEWMMYQLKAQBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS/c1-17-12-13-20(25)14-21(17)29-22(15-26-23(30)19-10-6-3-7-11-19)27-28-24(29)31-16-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,26,30).
What are the key properties of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 448.98 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 42746491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).