methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate

C13H11N5O3S — CID 134792476

IUPACmethyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(-c2ccsc2)c2nncn2n1
InChIInChI=1S/C13H11N5O3S/c1-21-11(19)5-14-13(20)10-4-9(8-2-3-22-6-8)12-16-15-7-18(12)17-10/h2-4,6-7H,5H2,1H3,(H,14,20)
InChIKeyYPIWCRQIJNUGTC-UHFFFAOYSA-N
MW317.33 g/mol
LogP0.76
Rot. Bonds4

About methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate

methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate (PubChem CID 134792476) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate
PubChem CID134792476
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Namemethyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(-c2ccsc2)c2nncn2n1
InChIInChI=1S/C13H11N5O3S/c1-21-11(19)5-14-13(20)10-4-9(8-2-3-22-6-8)12-16-15-7-18(12)17-10/h2-4,6-7H,5H2,1H3,(H,14,20)
InChIKeyYPIWCRQIJNUGTC-UHFFFAOYSA-N
XLogP0.76
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate with MolForge

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Related Compounds

N-(cyclohexylmethyl)-8-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134799547
methyl 2-(5-ethyl-3-thiophen-3-ylpyrazol-1-yl)acetate
CID 121211967
methyl 2-(1-methyl-3-thiophen-3-ylpyrazol-4-yl)acetate
CID 121213696
methyl 2-[(6-methylpyridine-2-carbonyl)amino]acetate
CID 43423240
methyl 3-(2-thiophen-3-ylphenyl)propanoate
CID 70967888
methyl 2-[[4-(4-chlorophenyl)pyridine-2-carbonyl]amino]acetate
CID 24891148
benzyl 2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetate
CID 51238548
methyl 2-[ethyl-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetate
CID 61383522
methyl 2-[[6-[(2-methoxy-2-oxoethyl)carbamoyl]-1,2,4,5-tetrazine-3-carbonyl]amino]acetate
CID 59153792
1-ethyl-N-(furan-2-ylmethyl)-5-thiophen-3-ylpyrazole-3-carboxamide
CID 42878937
2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 43354490
methyl 2-[(1-phenylpyrazole-3-carbonyl)amino]acetate
CID 38021237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate (CID 134792476) is methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate is COC(=O)CNC(=O)c1cc(-c2ccsc2)c2nncn2n1.
What is the InChIKey of methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate?
The InChIKey is YPIWCRQIJNUGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-21-11(19)5-14-13(20)10-4-9(8-2-3-22-6-8)12-16-15-7-18(12)17-10/h2-4,6-7H,5H2,1H3,(H,14,20).
What are the key properties of methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate?
methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate has a molecular weight of 317.33 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)amino]acetate is sourced from PubChem (CID 134792476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).