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

C25H29N5O5S — CID 4307833

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

3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 4307833) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 4307833
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: CCn1c(CNC(=O)C=Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C25H29N5O5S/c1-5-30-22(15-26-23(31)13-11-17-10-12-20(34-3)21(14-17)35-4)28-29-25(30)36-16-24(32)27-18-8-6-7-9-19(18)33-2/h6-14H,5,15-16H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: LPZGXRKYWIMOLX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.38
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-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 4307833) is 3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is CCn1c(CNC(=O)C=Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OC.

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

The InChIKey is LPZGXRKYWIMOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-5-30-22(15-26-23(31)13-11-17-10-12-20(34-3)21(14-17)35-4)28-29-25(30)36-16-24(32)27-18-8-6-7-9-19(18)33-2/h6-14H,5,15-16H2,1-4H3,(H,26,31)(H,27,32).

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

3-(3,4-dimethoxyphenyl)-N-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 511.60 g/mol, XLogP of 3.38, 12 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-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 4307833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).