ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate

C13H11N7O3S — CID 71805127

IUPACethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(-n3cncn3)nn2)n1
InChIInChI=1S/C13H11N7O3S/c1-2-23-12(22)9-5-24-13(16-9)17-11(21)8-3-4-10(19-18-8)20-7-14-6-15-20/h3-7H,2H2,1H3,(H,16,17,21)
InChIKeyDRMFBSMZDCXMIO-UHFFFAOYSA-N
MW345.34 g/mol
LogP0.94
Rot. Bonds5

About ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71805127) has the molecular formula C13H11N7O3S and a molecular weight of 345.34 g/mol. Its IUPAC name is ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71805127
Molecular FormulaC13H11N7O3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC Nameethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(-n3cncn3)nn2)n1
InChIInChI=1S/C13H11N7O3S/c1-2-23-12(22)9-5-24-13(16-9)17-11(21)8-3-4-10(19-18-8)20-7-14-6-15-20/h3-7H,2H2,1H3,(H,16,17,21)
InChIKeyDRMFBSMZDCXMIO-UHFFFAOYSA-N
XLogP0.94
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 71805127) is ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2ccc(-n3cncn3)nn2)n1.
What is the InChIKey of ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is DRMFBSMZDCXMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O3S/c1-2-23-12(22)9-5-24-13(16-9)17-11(21)8-3-4-10(19-18-8)20-7-14-6-15-20/h3-7H,2H2,1H3,(H,16,17,21).
What are the key properties of ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 345.34 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71805127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).