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

C22H19N5O3S — CID 135913801

IUPAC4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESO=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1nc(SCc3ccccn3)nc1N2
InChIInChI=1S/C22H19N5O3S/c28-17-6-3-5-16-18(17)19(13-7-9-14(10-8-13)20(29)30)27-21(24-16)25-22(26-27)31-12-15-4-1-2-11-23-15/h1-2,4,7-11,19H,3,5-6,12H2,(H,29,30)(H,24,25,26)/t19-/m0/s1
InChIKeyDJDZXZSQZNRATK-IBGZPJMESA-N
MW433.49 g/mol
LogP3.69
Rot. Bonds5

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

4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid (PubChem CID 135913801) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
PubChem CID135913801
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESO=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1nc(SCc3ccccn3)nc1N2
InChIInChI=1S/C22H19N5O3S/c28-17-6-3-5-16-18(17)19(13-7-9-14(10-8-13)20(29)30)27-21(24-16)25-22(26-27)31-12-15-4-1-2-11-23-15/h1-2,4,7-11,19H,3,5-6,12H2,(H,29,30)(H,24,25,26)/t19-/m0/s1
InChIKeyDJDZXZSQZNRATK-IBGZPJMESA-N
XLogP3.69
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-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

(9S)-9-phenyl-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913863
(9R)-9-(3-phenoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913836
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025739
4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
CID 136802968
9-phenyl-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693750
2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4887291
9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609789
(9R)-2-benzylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690242
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730824
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405853
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727

Frequently Asked Questions

What is the IUPAC name of 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The IUPAC name of 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid (CID 135913801) is 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid.
What is the SMILES notation for 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The canonical SMILES for 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid is O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)n1nc(SCc3ccccn3)nc1N2.
What is the InChIKey of 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The InChIKey is DJDZXZSQZNRATK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-17-6-3-5-16-18(17)19(13-7-9-14(10-8-13)20(29)30)27-21(24-16)25-22(26-27)31-12-15-4-1-2-11-23-15/h1-2,4,7-11,19H,3,5-6,12H2,(H,29,30)(H,24,25,26)/t19-/m0/s1.
What are the key properties of 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid has a molecular weight of 433.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9S)-8-oxo-2-(pyridin-2-ylmethylsulfanyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid is sourced from PubChem (CID 135913801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).