(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid

C13H13N3O4 — CID 171983529

IUPAC(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCCn2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C13H13N3O4/c17-11(18)10-7-4-8-14-12(19)15(13(20)16(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)/t10-/m0/s1
InChIKeyYWESCQTZNPFYLJ-JTQLQIEISA-N
MW275.26 g/mol
LogP0.22
Rot. Bonds2

About (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid

(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 171983529) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
PubChem CID171983529
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCCn2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C13H13N3O4/c17-11(18)10-7-4-8-14-12(19)15(13(20)16(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)/t10-/m0/s1
InChIKeyYWESCQTZNPFYLJ-JTQLQIEISA-N
XLogP0.22
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
CID 101222536
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
CID 16705640
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
CID 174437161
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
1-phenylpiperidine-2,4-dicarboxylic acid
CID 174902187
(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136582
N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
CID 54358653
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412

Frequently Asked Questions

What is the IUPAC name of (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The IUPAC name of (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid (CID 171983529) is (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid.
What is the SMILES notation for (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The canonical SMILES for (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid is O=C(O)[C@@H]1CCCn2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The InChIKey is YWESCQTZNPFYLJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O4/c17-11(18)10-7-4-8-14-12(19)15(13(20)16(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 171983529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).