methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate

C13H12N4O2S2 — CID 7190424

IUPACmethyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIInChI=1S/C13H12N4O2S2/c1-8(13(18)19-2)21-11-6-5-10-14-15-12(17(10)16-11)9-4-3-7-20-9/h3-8H,1-2H3/t8-/m0/s1
InChIKeyRCGGIPXUVITGDY-QMMMGPOBSA-N
MW320.40 g/mol
LogP2.51
Rot. Bonds4

About methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate

methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate (PubChem CID 7190424) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
PubChem CID7190424
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Namemethyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIInChI=1S/C13H12N4O2S2/c1-8(13(18)19-2)21-11-6-5-10-14-15-12(17(10)16-11)9-4-3-7-20-9/h3-8H,1-2H3/t8-/m0/s1
InChIKeyRCGGIPXUVITGDY-QMMMGPOBSA-N
XLogP2.51
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935558
N-(3-methoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190352
ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7117913
ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7118276
ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
CID 16798826
N-cyclopentyl-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190364
methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7207628
N-(4-acetylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190359
N-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935554
(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanamine
CID 90009339
N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935566
methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7081018

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate (CID 7190424) is methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate is COC(=O)[C@H](C)Sc1ccc2nnc(-c3cccs3)n2n1.
What is the InChIKey of methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate?
The InChIKey is RCGGIPXUVITGDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-8(13(18)19-2)21-11-6-5-10-14-15-12(17(10)16-11)9-4-3-7-20-9/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate?
methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate has a molecular weight of 320.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 7190424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).