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

C21H17ClN4O2 — CID 135676481

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

(6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135676481) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135676481
• Molecular Formula: C21H17ClN4O2
• Molecular Weight: 392.85 g/mol
• Exact Mass: 392.10
• IUPAC Name: (6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1C[C@H](c2ccccc2O)CC2=C1[C@H](c1ccccc1Cl)n1ncnc1N2
• InChI: InChI=1S/C21H17ClN4O2/c22-15-7-3-1-6-14(15)20-19-16(25-21-23-11-24-26(20)21)9-12(10-18(19)28)13-5-2-4-8-17(13)27/h1-8,11-12,20,27H,9-10H2,(H,23,24,25)/t12-,20+/m1/s1
• InChIKey: OHKQPIVUEOADSO-ODXCJYRJSA-N
• XLogP: 4.05
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.85
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135676481) is (6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2ccccc2O)CC2=C1[C@H](c1ccccc1Cl)n1ncnc1N2.

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

The InChIKey is OHKQPIVUEOADSO-ODXCJYRJSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-15-7-3-1-6-14(15)20-19-16(25-21-23-11-24-26(20)21)9-12(10-18(19)28)13-5-2-4-8-17(13)27/h1-8,11-12,20,27H,9-10H2,(H,23,24,25)/t12-,20+/m1/s1.

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

(6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 392.85 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135676481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).