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

C25H29N5O4S — CID 5243979

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

3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 5243979) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 5243979
• Molecular Formula: C25H29N5O4S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.19
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1OC
• InChI: InChI=1S/C25H29N5O4S/c1-30-22(16-27-23(31)12-10-19-9-11-20(33-2)21(15-19)34-3)28-29-25(30)35-17-24(32)26-14-13-18-7-5-4-6-8-18/h4-12,15H,13-14,16-17H2,1-3H3,(H,26,32)(H,27,31)
• InChIKey: FHFNCXRWAHTKCO-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 5243979) is 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1OC.

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

The InChIKey is FHFNCXRWAHTKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-30-22(16-27-23(31)12-10-19-9-11-20(33-2)21(15-19)34-3)28-29-25(30)35-17-24(32)26-14-13-18-7-5-4-6-8-18/h4-12,15H,13-14,16-17H2,1-3H3,(H,26,32)(H,27,31).

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

3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 495.61 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 5243979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).