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

C15H12ClN5O3 — CID 135838695

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

9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135838695) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is 9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135838695
• Molecular Formula: C15H12ClN5O3
• Molecular Weight: 345.75 g/mol
• Exact Mass: 345.06
• IUPAC Name: 9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])c(Cl)c1)n1ncnc1N2
• InChI: InChI=1S/C15H12ClN5O3/c16-9-6-8(4-5-11(9)21(23)24)14-13-10(2-1-3-12(13)22)19-15-17-7-18-20(14)15/h4-7,14H,1-3H2,(H,17,18,19)
• InChIKey: PHBGMLGYIAQJBC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.75
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135838695) is 9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])c(Cl)c1)n1ncnc1N2.

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

The InChIKey is PHBGMLGYIAQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c16-9-6-8(4-5-11(9)21(23)24)14-13-10(2-1-3-12(13)22)19-15-17-7-18-20(14)15/h4-7,14H,1-3H2,(H,17,18,19).

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

9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 345.75 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135838695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).