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

C20H21ClN4O2S — CID 42746545

IUPACN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C20H21ClN4O2S/c1-14-8-9-16(21)10-17(14)25-18(11-22-19(26)12-27-2)23-24-20(25)28-13-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyGUJAIHMUBMORPF-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.78
Rot. Bonds8

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

N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide (PubChem CID 42746545) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
PubChem CID42746545
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C20H21ClN4O2S/c1-14-8-9-16(21)10-17(14)25-18(11-22-19(26)12-27-2)23-24-20(25)28-13-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,22,26)
InChIKeyGUJAIHMUBMORPF-UHFFFAOYSA-N
XLogP3.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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]benzamide
CID 42746491
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
CID 42746497
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 42746131
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
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
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
CID 4682307
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-cyclopentylpropanamide
CID 4992053
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 5144503

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide (CID 42746545) is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide is COCC(=O)NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide?
The InChIKey is GUJAIHMUBMORPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-14-8-9-16(21)10-17(14)25-18(11-22-19(26)12-27-2)23-24-20(25)28-13-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,22,26).
What are the key properties of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide?
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide has a molecular weight of 416.93 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methoxyacetamide is sourced from PubChem (CID 42746545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).