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

C20H19N5O4S — CID 17301729

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

2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 17301729) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 17301729
• Molecular Formula: C20H19N5O4S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.12
• IUPAC Name: 2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cccc(OC)c1
• InChI: InChI=1S/C20H19N5O4S/c1-3-11-24-19(14-7-6-8-15(12-14)29-2)22-23-20(24)30-13-18(26)21-16-9-4-5-10-17(16)25(27)28/h3-10,12H,1,11,13H2,2H3,(H,21,26)
• InChIKey: CFVMKBGOPQOFME-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 17301729) is 2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cccc(OC)c1.

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

The InChIKey is CFVMKBGOPQOFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-3-11-24-19(14-7-6-8-15(12-14)29-2)22-23-20(24)30-13-18(26)21-16-9-4-5-10-17(16)25(27)28/h3-10,12H,1,11,13H2,2H3,(H,21,26).

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

2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 425.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 17301729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).