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

C21H17ClN4O — CID 3476146

IUPAC9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)n1nc(-c3ccccc3)nc1N2
InChIInChI=1S/C21H17ClN4O/c22-15-10-5-4-9-14(15)19-18-16(11-6-12-17(18)27)23-21-24-20(25-26(19)21)13-7-2-1-3-8-13/h1-5,7-10,19H,6,11-12H2,(H,23,24,25)
InChIKeyZEKWTUVELGMJRC-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.62
Rot. Bonds2

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

9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3476146) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3476146
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)n1nc(-c3ccccc3)nc1N2
InChIInChI=1S/C21H17ClN4O/c22-15-10-5-4-9-14(15)19-18-16(11-6-12-17(18)27)23-21-24-20(25-26(19)21)13-7-2-1-3-8-13/h1-5,7-10,19H,6,11-12H2,(H,23,24,25)
InChIKeyZEKWTUVELGMJRC-UHFFFAOYSA-N
XLogP4.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3476146) is 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccccc1Cl)n1nc(-c3ccccc3)nc1N2.
What is the InChIKey of 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZEKWTUVELGMJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c22-15-10-5-4-9-14(15)19-18-16(11-6-12-17(18)27)23-21-24-20(25-26(19)21)13-7-2-1-3-8-13/h1-5,7-10,19H,6,11-12H2,(H,23,24,25).
What are the key properties of 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 376.85 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3476146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).