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

C23H24BrN5O4S — CID 3927681

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

N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3927681) has the molecular formula C23H24BrN5O4S and a molecular weight of 546.45 g/mol. Its IUPAC name is N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 3927681
• Molecular Formula: C23H24BrN5O4S
• Molecular Weight: 546.45 g/mol
• Exact Mass: 545.07
• IUPAC Name: N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1OC
• InChI: InChI=1S/C23H24BrN5O4S/c1-29-20(13-25-21(30)11-5-15-4-10-18(32-2)19(12-15)33-3)27-28-23(29)34-14-22(31)26-17-8-6-16(24)7-9-17/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: DWRYVHPHKQIGNS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	3.66
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 N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 3927681) is N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1OC.

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

The InChIKey is DWRYVHPHKQIGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O4S/c1-29-20(13-25-21(30)11-5-15-4-10-18(32-2)19(12-15)33-3)27-28-23(29)34-14-22(31)26-17-8-6-16(24)7-9-17/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,31).

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

N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 546.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3927681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).