2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide

C27H25N5O3S — CID 6879973

About 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 6879973) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
• PubChem CID: 6879973
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/C=C/c3ccccc3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H25N5O3S/c1-34-23-14-10-21(11-15-23)26-30-31-27(32(26)22-12-16-24(35-2)17-13-22)36-19-25(33)29-28-18-6-9-20-7-4-3-5-8-20/h3-18H,19H2,1-2H3,(H,29,33)/b9-6+,28-18+
• InChIKey: ZSUQEQLSMHTRAA-RKUQBJHPSA-N
• XLogP: 4.86
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (CID 6879973) is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.

What is the SMILES notation for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?

The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/C=C/c3ccccc3)n2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?

The InChIKey is ZSUQEQLSMHTRAA-RKUQBJHPSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-34-23-14-10-21(11-15-23)26-30-31-27(32(26)22-12-16-24(35-2)17-13-22)36-19-25(33)29-28-18-6-9-20-7-4-3-5-8-20/h3-18H,19H2,1-2H3,(H,29,33)/b9-6+,28-18+.

What are the key properties of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 499.60 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6879973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).