3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C24H27N5O5S — CID 4034716

About 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 4034716) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 4034716
• Molecular Formula: C24H27N5O5S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.17
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: COc1ccccc1NC(=O)CSc1nnc(CNC(=O)C=Cc2ccc(OC)c(OC)c2)n1C
• InChI: InChI=1S/C24H27N5O5S/c1-29-21(14-25-22(30)12-10-16-9-11-19(33-3)20(13-16)34-4)27-28-24(29)35-15-23(31)26-17-7-5-6-8-18(17)32-2/h5-13H,14-15H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: RQPMXZDVFLFNEK-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 4034716) is 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is COc1ccccc1NC(=O)CSc1nnc(CNC(=O)C=Cc2ccc(OC)c(OC)c2)n1C.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The InChIKey is RQPMXZDVFLFNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-29-21(14-25-22(30)12-10-16-9-11-19(33-3)20(13-16)34-4)27-28-24(29)35-15-23(31)26-17-7-5-6-8-18(17)32-2/h5-13H,14-15H2,1-4H3,(H,25,30)(H,26,31).

What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 497.58 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 4034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).