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

C18H17FN6O3S — CID 7681923

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

N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7681923) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 7681923
• Molecular Formula: C18H17FN6O3S
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.11
• IUPAC Name: N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccncc1
• InChI: InChI=1S/C18H17FN6O3S/c1-2-9-24-17(12-5-7-20-8-6-12)22-23-18(24)29-11-16(26)21-15-10-13(25(27)28)3-4-14(15)19/h3-8,10H,2,9,11H2,1H3,(H,21,26)
• InChIKey: CVJLLJOQEVYCGL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7681923) is N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccncc1.

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

The InChIKey is CVJLLJOQEVYCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c1-2-9-24-17(12-5-7-20-8-6-12)22-23-18(24)29-11-16(26)21-15-10-13(25(27)28)3-4-14(15)19/h3-8,10H,2,9,11H2,1H3,(H,21,26).

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

N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 416.44 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-5-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7681923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).