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

C22H17ClN4O3 — CID 135796117

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

9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135796117) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135796117
• Molecular Formula: C22H17ClN4O3
• Molecular Weight: 420.86 g/mol
• Exact Mass: 420.10
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1ccc3c(c1)OCO3)n1nc(-c3ccc(Cl)cc3)nc1N2
• InChI: InChI=1S/C22H17ClN4O3/c23-14-7-4-12(5-8-14)21-25-22-24-15-2-1-3-16(28)19(15)20(27(22)26-21)13-6-9-17-18(10-13)30-11-29-17/h4-10,20H,1-3,11H2,(H,24,25,26)
• InChIKey: XNQRBHWIWMUGBK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.86
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135796117) is 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc3c(c1)OCO3)n1nc(-c3ccc(Cl)cc3)nc1N2.

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

The InChIKey is XNQRBHWIWMUGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c23-14-7-4-12(5-8-14)21-25-22-24-15-2-1-3-16(28)19(15)20(27(22)26-21)13-6-9-17-18(10-13)30-11-29-17/h4-10,20H,1-3,11H2,(H,24,25,26).

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

9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 420.86 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135796117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).