2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide

C29H26N4O3S — CID 155807155

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide (PubChem CID 155807155) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
• PubChem CID: 155807155
• Molecular Formula: C29H26N4O3S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C29H26N4O3S/c1-3-19-33-28(23-12-16-25(36-2)17-13-23)31-32-29(33)37-20-27(35)30-24-14-10-22(11-15-24)26(34)18-9-21-7-5-4-6-8-21/h3-18H,1,19-20H2,2H3,(H,30,35)/b18-9+
• InChIKey: KJHKYWCDHOBXMF-GIJQJNRQSA-N
• XLogP: 5.77
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?

The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide (CID 155807155) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)nnc1-c1ccc(OC)cc1.

What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?

The InChIKey is KJHKYWCDHOBXMF-GIJQJNRQSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-3-19-33-28(23-12-16-25(36-2)17-13-23)31-32-29(33)37-20-27(35)30-24-14-10-22(11-15-24)26(34)18-9-21-7-5-4-6-8-21/h3-18H,1,19-20H2,2H3,(H,30,35)/b18-9+.

What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide?

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide has a molecular weight of 510.62 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 155807155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).