N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C22H24N4O2S — CID 7869938

IUPACN-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C22H24N4O2S/c1-4-14-26-21(18-12-8-9-13-19(18)28-3)23-24-22(26)29-16-20(27)25(2)15-17-10-6-5-7-11-17/h4-13H,1,14-16H2,2-3H3
InChIKeyWJYQXBXBRFCSNI-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.89
Rot. Bonds9

About N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 7869938) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID7869938
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESC=CCn1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C22H24N4O2S/c1-4-14-26-21(18-12-8-9-13-19(18)28-3)23-24-22(26)29-16-20(27)25(2)15-17-10-6-5-7-11-17/h4-13H,1,14-16H2,2-3H3
InChIKeyWJYQXBXBRFCSNI-UHFFFAOYSA-N
XLogP3.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-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-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40581553
N-[(4-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784651
N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7516107
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78867177
N-[(4-ethylphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9340716
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573689
methyl 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17263504
N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46674867
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46674880
N-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975539
1-(2,5-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817629

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 7869938) is N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is C=CCn1c(SCC(=O)N(C)Cc2ccccc2)nnc1-c1ccccc1OC.
What is the InChIKey of N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is WJYQXBXBRFCSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-4-14-26-21(18-12-8-9-13-19(18)28-3)23-24-22(26)29-16-20(27)25(2)15-17-10-6-5-7-11-17/h4-13H,1,14-16H2,2-3H3.
What are the key properties of N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 408.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 7869938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).