2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid

C16H14N4O3 — CID 135646017

IUPAC2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid
SMILESO=C1CCCC2=C1C(c1ccccc1C(=O)O)n1ncnc1N2
InChIInChI=1S/C16H14N4O3/c21-12-7-3-6-11-13(12)14(20-16(19-11)17-8-18-20)9-4-1-2-5-10(9)15(22)23/h1-2,4-5,8,14H,3,6-7H2,(H,22,23)(H,17,18,19)
InChIKeyJSRNTGHTCYWBTH-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.00
Rot. Bonds2

About 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid

2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid (PubChem CID 135646017) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid.

Molecular Properties

Compound Name2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid
PubChem CID135646017
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid
SMILESO=C1CCCC2=C1C(c1ccccc1C(=O)O)n1ncnc1N2
InChIInChI=1S/C16H14N4O3/c21-12-7-3-6-11-13(12)14(20-16(19-11)17-8-18-20)9-4-1-2-5-10(9)15(22)23/h1-2,4-5,8,14H,3,6-7H2,(H,22,23)(H,17,18,19)
InChIKeyJSRNTGHTCYWBTH-UHFFFAOYSA-N
XLogP2.00
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid with MolForge

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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
2-[(6S,9S)-8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135913323
9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646002
9-(1,3-dimethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135636205
(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694120
(9S)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694104
9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135936430
(9S)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094
(9S)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693592
(9S)-9-(2-chloro-5-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135577508
(9R)-9-[4-(diethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753350
9-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4909892

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid?
The IUPAC name of 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid (CID 135646017) is 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid.
What is the SMILES notation for 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid?
The canonical SMILES for 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid is O=C1CCCC2=C1C(c1ccccc1C(=O)O)n1ncnc1N2.
What is the InChIKey of 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid?
The InChIKey is JSRNTGHTCYWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-12-7-3-6-11-13(12)14(20-16(19-11)17-8-18-20)9-4-1-2-5-10(9)15(22)23/h1-2,4-5,8,14H,3,6-7H2,(H,22,23)(H,17,18,19).
What are the key properties of 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid?
2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)benzoic acid is sourced from PubChem (CID 135646017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).