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

C21H23ClN4O2S — CID 42746131

IUPACN-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C21H23ClN4O2S/c1-14-9-10-17(22)11-18(14)26-20(15(2)23-19(27)12-28-3)24-25-21(26)29-13-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3,(H,23,27)
InChIKeyPEBURXQIIGFRFC-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.35
Rot. Bonds8

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

N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide (PubChem CID 42746131) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
PubChem CID42746131
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C21H23ClN4O2S/c1-14-9-10-17(22)11-18(14)26-20(15(2)23-19(27)12-28-3)24-25-21(26)29-13-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3,(H,23,27)
InChIKeyPEBURXQIIGFRFC-UHFFFAOYSA-N
XLogP4.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide 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-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 5144445
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
CID 3659722
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
CID 4241202
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
CID 42746126
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
CID 42746545
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3995674
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 5136951
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea
CID 42746848
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
CID 42746857
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea
CID 5136955

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide (CID 42746131) is N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide is COCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide?
The InChIKey is PEBURXQIIGFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-14-9-10-17(22)11-18(14)26-20(15(2)23-19(27)12-28-3)24-25-21(26)29-13-16-7-5-4-6-8-16/h4-11,15H,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide?
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide has a molecular weight of 430.96 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide is sourced from PubChem (CID 42746131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).