2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C15H11N7O4S — CID 133374442

About 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133374442) has the molecular formula C15H11N7O4S and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 133374442
• Molecular Formula: C15H11N7O4S
• Molecular Weight: 385.37 g/mol
• Exact Mass: 385.06
• IUPAC Name: 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1occc1-c1nnc(Sc2nc3ccccn3c(=O)c2[N+](=O)[O-])n1N
• InChI: InChI=1S/C15H11N7O4S/c1-8-9(5-7-26-8)12-18-19-15(21(12)16)27-13-11(22(24)25)14(23)20-6-3-2-4-10(20)17-13/h2-7H,16H2,1H3
• InChIKey: VWVBUFCNPIXBQN-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 147.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.37
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133374442) is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one is Cc1occc1-c1nnc(Sc2nc3ccccn3c(=O)c2[N+](=O)[O-])n1N.

What is the InChIKey of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is VWVBUFCNPIXBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O4S/c1-8-9(5-7-26-8)12-18-19-15(21(12)16)27-13-11(22(24)25)14(23)20-6-3-2-4-10(20)17-13/h2-7H,16H2,1H3.

What are the key properties of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one?

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 385.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133374442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).