2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

C22H23N3O3S — CID 8990517

IUPAC2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESC=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O3S/c1-4-12-25-21(13-16-8-6-5-7-9-16)23-24-22(25)29-15-18(26)17-10-11-19(27-2)20(14-17)28-3/h4-11,14H,1,12-13,15H2,2-3H3
InChIKeyLHQNXFJBSNMIHW-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.05
Rot. Bonds10

About 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 8990517) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID8990517
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESC=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N3O3S/c1-4-12-25-21(13-16-8-6-5-7-9-16)23-24-22(25)29-15-18(26)17-10-11-19(27-2)20(14-17)28-3/h4-11,14H,1,12-13,15H2,2-3H3
InChIKeyLHQNXFJBSNMIHW-UHFFFAOYSA-N
XLogP4.05
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone 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

1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1264554
3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 34566133
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 4799378
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7550697
4-[[2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 66521876
2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4299351
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40616254
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 6500860
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 55648639
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4212930
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302900
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (CID 8990517) is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is LHQNXFJBSNMIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-12-25-21(13-16-8-6-5-7-9-16)23-24-22(25)29-15-18(26)17-10-11-19(27-2)20(14-17)28-3/h4-11,14H,1,12-13,15H2,2-3H3.
What are the key properties of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 409.51 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 8990517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).