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

C21H17BrN4O — CID 4061090

IUPAC9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(Br)c1)n1nc(-c3ccccc3)nc1N2
InChIInChI=1S/C21H17BrN4O/c22-15-9-4-8-14(12-15)19-18-16(10-5-11-17(18)27)23-21-24-20(25-26(19)21)13-6-2-1-3-7-13/h1-4,6-9,12,19H,5,10-11H2,(H,23,24,25)
InChIKeyXPCWGLJGWYETHV-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.73
Rot. Bonds2

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

9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4061090) has the molecular formula C21H17BrN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is 9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4061090
Molecular FormulaC21H17BrN4O
Molecular Weight421.30 g/mol
Exact Mass420.06
IUPAC Name9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(Br)c1)n1nc(-c3ccccc3)nc1N2
InChIInChI=1S/C21H17BrN4O/c22-15-9-4-8-14(12-15)19-18-16(10-5-11-17(18)27)23-21-24-20(25-26(19)21)13-6-2-1-3-7-13/h1-4,6-9,12,19H,5,10-11H2,(H,23,24,25)
InChIKeyXPCWGLJGWYETHV-UHFFFAOYSA-N
XLogP4.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553697
9-(3-methoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135594207
9-(3-nitrophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600758
2-(4-hydroxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685906
2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4625266
(9R)-2-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136857942
(9S)-9-(3-bromophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930246
2-(4-chlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135847467
(9R)-9-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136718179
2-(2-methylphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135813448
2-(4-ethoxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799795
9-(3-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799665

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4061090) is 9-(3-bromophenyl)-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-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccc(Br)c1)n1nc(-c3ccccc3)nc1N2.
What is the InChIKey of 9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XPCWGLJGWYETHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O/c22-15-9-4-8-14(12-15)19-18-16(10-5-11-17(18)27)23-21-24-20(25-26(19)21)13-6-2-1-3-7-13/h1-4,6-9,12,19H,5,10-11H2,(H,23,24,25).
What are the key properties of 9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 421.30 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4061090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).