(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

C17H17N4O4S- — CID 7111834

IUPAC(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1)C(=O)[O-]
InChIInChI=1S/C17H18N4O4S/c1-4-13(17(22)23)26-15-8-7-14-18-19-16(21(14)20-15)10-5-6-11(24-2)12(9-10)25-3/h5-9,13H,4H2,1-3H3,(H,22,23)/p-1/t13-/m1/s1
InChIKeyNJBMKKDRESGPFS-CYBMUJFWSA-M
MW373.41 g/mol
LogP1.43
Rot. Bonds7

About (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (PubChem CID 7111834) has the molecular formula C17H17N4O4S- and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Name(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
PubChem CID7111834
Molecular FormulaC17H17N4O4S-
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1)C(=O)[O-]
InChIInChI=1S/C17H18N4O4S/c1-4-13(17(22)23)26-15-8-7-14-18-19-16(21(14)20-15)10-5-6-11(24-2)12(9-10)25-3/h5-9,13H,4H2,1-3H3,(H,22,23)/p-1/t13-/m1/s1
InChIKeyNJBMKKDRESGPFS-CYBMUJFWSA-M
XLogP1.43
TPSA101.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The IUPAC name of (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (CID 7111834) is (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.
What is the SMILES notation for (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The canonical SMILES for (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is CC[C@@H](Sc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The InChIKey is NJBMKKDRESGPFS-CYBMUJFWSA-M. The full InChI is InChI=1S/C17H18N4O4S/c1-4-13(17(22)23)26-15-8-7-14-18-19-16(21(14)20-15)10-5-6-11(24-2)12(9-10)25-3/h5-9,13H,4H2,1-3H3,(H,22,23)/p-1/t13-/m1/s1.
What are the key properties of (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate has a molecular weight of 373.41 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 7111834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).