9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H17N5O4 — CID 135769155

About 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135769155) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135769155
• Molecular Formula: C20H17N5O4
• Molecular Weight: 391.39 g/mol
• Exact Mass: 391.13
• IUPAC Name: 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)o1
• InChI: InChI=1S/C20H17N5O4/c1-11-8-9-16(29-11)18-17-14(6-3-7-15(17)26)21-20-22-19(23-24(18)20)12-4-2-5-13(10-12)25(27)28/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,21,22,23)
• InChIKey: YXTZKVVDNDPSPW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 116.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.39
LogP ≤ 5	3.78
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 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135769155) is 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)o1.

What is the InChIKey of 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is YXTZKVVDNDPSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-11-8-9-16(29-11)18-17-14(6-3-7-15(17)26)21-20-22-19(23-24(18)20)12-4-2-5-13(10-12)25(27)28/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,21,22,23).

What are the key properties of 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 391.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-methylfuran-2-yl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135769155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).