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

C15H12BrFN4O — CID 136690467

IUPAC(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)n1ncnc1N2
InChIInChI=1S/C15H12BrFN4O/c16-9-6-8(4-5-10(9)17)14-13-11(2-1-3-12(13)22)20-15-18-7-19-21(14)15/h4-7,14H,1-3H2,(H,18,19,20)/t14-/m1/s1
InChIKeyPIGMZZRPZRZNOI-CQSZACIVSA-N
MW363.19 g/mol
LogP3.20
Rot. Bonds1

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

(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136690467) has the molecular formula C15H12BrFN4O and a molecular weight of 363.19 g/mol. Its IUPAC name is (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136690467
Molecular FormulaC15H12BrFN4O
Molecular Weight363.19 g/mol
Exact Mass362.02
IUPAC Name(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)n1ncnc1N2
InChIInChI=1S/C15H12BrFN4O/c16-9-6-8(4-5-10(9)17)14-13-11(2-1-3-12(13)22)20-15-18-7-19-21(14)15/h4-7,14H,1-3H2,(H,18,19,20)/t14-/m1/s1
InChIKeyPIGMZZRPZRZNOI-CQSZACIVSA-N
XLogP3.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694120
(9S)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
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
9-(3-chloro-4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135838695
(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
9-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825224
9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4173466
(9R)-9-(1-ethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136801407

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136690467) is (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)n1ncnc1N2.
What is the InChIKey of (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PIGMZZRPZRZNOI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12BrFN4O/c16-9-6-8(4-5-10(9)17)14-13-11(2-1-3-12(13)22)20-15-18-7-19-21(14)15/h4-7,14H,1-3H2,(H,18,19,20)/t14-/m1/s1.
What are the key properties of (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 363.19 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-bromo-4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136690467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).