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

C25H25BrN4O4S — CID 4212930

About 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

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 (PubChem CID 4212930) has the molecular formula C25H25BrN4O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4212930
• Molecular Formula: C25H25BrN4O4S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.08
• IUPAC Name: 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
• SMILES: C=CCn1c(CNC(=O)C=Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H25BrN4O4S/c1-4-13-30-23(28-29-25(30)35-16-20(31)18-7-9-19(26)10-8-18)15-27-24(32)12-6-17-5-11-21(33-2)22(14-17)34-3/h4-12,14H,1,13,15-16H2,2-3H3,(H,27,32)
• InChIKey: JBPWXEWJOUNASK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCn1c(CNC(=O)C=Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(Br)cc1.

What is the InChIKey of 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?

The InChIKey is JBPWXEWJOUNASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4S/c1-4-13-30-23(28-29-25(30)35-16-20(31)18-7-9-19(26)10-8-18)15-27-24(32)12-6-17-5-11-21(33-2)22(14-17)34-3/h4-12,14H,1,13,15-16H2,2-3H3,(H,27,32).

What are the key properties of 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?

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 has a molecular weight of 557.47 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4212930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).