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

C18H16N6O3S — CID 4813711

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

N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4813711) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 4813711
• Molecular Formula: C18H16N6O3S
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.10
• IUPAC Name: N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccncc1
• InChI: InChI=1S/C18H16N6O3S/c1-2-11-23-17(13-7-9-19-10-8-13)21-22-18(23)28-12-16(25)20-14-5-3-4-6-15(14)24(26)27/h2-10H,1,11-12H2,(H,20,25)
• InChIKey: SWBXKQWDTLFIHA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	3.17
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 N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4813711) is N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccncc1.

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

The InChIKey is SWBXKQWDTLFIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-2-11-23-17(13-7-9-19-10-8-13)21-22-18(23)28-12-16(25)20-14-5-3-4-6-15(14)24(26)27/h2-10H,1,11-12H2,(H,20,25).

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

N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-nitrophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4813711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).