2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

C27H24N6O4S — CID 3680614

About 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide

2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (PubChem CID 3680614) has the molecular formula C27H24N6O4S and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• PubChem CID: 3680614
• Molecular Formula: C27H24N6O4S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H24N6O4S/c1-19-9-13-22(14-10-19)32-26(21-11-15-23(37-2)16-12-21)30-31-27(32)38-18-25(34)29-28-17-5-7-20-6-3-4-8-24(20)33(35)36/h3-17H,18H2,1-2H3,(H,29,34)
• InChIKey: RFAITYXPNHKMPQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 124.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide (CID 3680614) is 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])n2-c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

The InChIKey is RFAITYXPNHKMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S/c1-19-9-13-22(14-10-19)32-26(21-11-15-23(37-2)16-12-21)30-31-27(32)38-18-25(34)29-28-17-5-7-20-6-3-4-8-24(20)33(35)36/h3-17H,18H2,1-2H3,(H,29,34).

What are the key properties of 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide?

2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide has a molecular weight of 528.59 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide is sourced from PubChem (CID 3680614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).