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

C15H13BrN4O — CID 694120

IUPAC(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2
InChIInChI=1S/C15H13BrN4O/c16-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)21)19-15-17-8-18-20(14)15/h4-8,14H,1-3H2,(H,17,18,19)/t14-/m0/s1
InChIKeyUPWBPVRNDNEUDK-AWEZNQCLSA-N
MW345.20 g/mol
LogP3.06
Rot. Bonds1

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

(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 694120) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID694120
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2
InChIInChI=1S/C15H13BrN4O/c16-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)21)19-15-17-8-18-20(14)15/h4-8,14H,1-3H2,(H,17,18,19)/t14-/m0/s1
InChIKeyUPWBPVRNDNEUDK-AWEZNQCLSA-N
XLogP3.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(9S)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094
9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646002
(9S)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690467
(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753350
(9S)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694104
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
(9R)-9-(1-ethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136801407
(9S)-9-[5-bromo-2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842880
9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135838695
9-(4-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553697

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 694120) is (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2.
What is the InChIKey of (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UPWBPVRNDNEUDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)21)19-15-17-8-18-20(14)15/h4-8,14H,1-3H2,(H,17,18,19)/t14-/m0/s1.
What are the key properties of (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 345.20 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 694120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).