2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C19H14FN7O3S — CID 41027732

About 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 41027732) has the molecular formula C19H14FN7O3S and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide
• PubChem CID: 41027732
• Molecular Formula: C19H14FN7O3S
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.09
• IUPAC Name: 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H14FN7O3S/c20-15-4-2-1-3-12(15)9-26-18-17(24-25-26)19(22-11-21-18)31-10-16(28)23-13-5-7-14(8-6-13)27(29)30/h1-8,11H,9-10H2,(H,23,28)
• InChIKey: MGMWHJLGHRDZLW-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 128.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	3.05
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 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 41027732) is 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide is O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide?

The InChIKey is MGMWHJLGHRDZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN7O3S/c20-15-4-2-1-3-12(15)9-26-18-17(24-25-26)19(22-11-21-18)31-10-16(28)23-13-5-7-14(8-6-13)27(29)30/h1-8,11H,9-10H2,(H,23,28).

What are the key properties of 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide?

2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 439.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 41027732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).