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

C15H17N3O6S — CID 101222536

IUPAC(5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCCn2c(=O)n(CCS(=O)(=O)c3ccccc3)c(=O)n21
InChIInChI=1S/C15H17N3O6S/c19-13(20)12-7-4-8-17-14(21)16(15(22)18(12)17)9-10-25(23,24)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)/t12-/m0/s1
InChIKeyRYHGHNITZXIWBP-LBPRGKRZSA-N
MW367.38 g/mol
LogP-0.30
Rot. Bonds5

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

(5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 101222536) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
PubChem CID101222536
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name(5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESO=C(O)[C@@H]1CCCn2c(=O)n(CCS(=O)(=O)c3ccccc3)c(=O)n21
InChIInChI=1S/C15H17N3O6S/c19-13(20)12-7-4-8-17-14(21)16(15(22)18(12)17)9-10-25(23,24)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)/t12-/m0/s1
InChIKeyRYHGHNITZXIWBP-LBPRGKRZSA-N
XLogP-0.30
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid with MolForge

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Related Compounds

(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
CID 171983529
(2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid
CID 119914163
(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 125445600
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
[(2R)-2-[2-(benzenesulfonyl)acetyl]pyrrolidin-1-yl]thallium
CID 169145097
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364967
[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
CID 95327845
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-[2-(benzenesulfonyl)ethyl]-2-(1,3-dioxolan-2-yl)piperidine
CID 56501348
N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
CID 70289471
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122068613

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The IUPAC name of (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) is (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid.
What is the SMILES notation for (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The canonical SMILES for (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-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(CCS(=O)(=O)c3ccccc3)c(=O)n21.
What is the InChIKey of (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The InChIKey is RYHGHNITZXIWBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O6S/c19-13(20)12-7-4-8-17-14(21)16(15(22)18(12)17)9-10-25(23,24)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)/t12-/m0/s1.
What are the key properties of (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
(5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 101222536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).