N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H15N7O3S — CID 20994554

About N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 20994554) has the molecular formula C19H15N7O3S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 20994554
• Molecular Formula: C19H15N7O3S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.10
• IUPAC Name: N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccn2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H15N7O3S/c27-17(21-14-6-8-15(9-7-14)26(28)29)13-30-19-23-22-18(16-5-1-2-10-20-16)25(19)24-11-3-4-12-24/h1-12H,13H2,(H,21,27)
• InChIKey: NLSHKRLXPJEMCG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 20994554) is N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccn2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is NLSHKRLXPJEMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O3S/c27-17(21-14-6-8-15(9-7-14)26(28)29)13-30-19-23-22-18(16-5-1-2-10-20-16)25(19)24-11-3-4-12-24/h1-12H,13H2,(H,21,27).

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

N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 421.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-nitrophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 20994554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).