ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

C16H15N7O3S — CID 71805189

IUPACethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(=O)c3ccc(-n4cncn4)nn3)nc21
InChIInChI=1S/C16H15N7O3S/c1-2-26-15(25)9-3-5-11-13(9)19-16(27-11)20-14(24)10-4-6-12(22-21-10)23-8-17-7-18-23/h4,6-9H,2-3,5H2,1H3,(H,19,20,24)
InChIKeyRRIGADHQSLMYEH-UHFFFAOYSA-N
MW385.41 g/mol
LogP1.36
Rot. Bonds5

About ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (PubChem CID 71805189) has the molecular formula C16H15N7O3S and a molecular weight of 385.41 g/mol. Its IUPAC name is ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
PubChem CID71805189
Molecular FormulaC16H15N7O3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Nameethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(=O)c3ccc(-n4cncn4)nn3)nc21
InChIInChI=1S/C16H15N7O3S/c1-2-26-15(25)9-3-5-11-13(9)19-16(27-11)20-14(24)10-4-6-12(22-21-10)23-8-17-7-18-23/h4,6-9H,2-3,5H2,1H3,(H,19,20,24)
InChIKeyRRIGADHQSLMYEH-UHFFFAOYSA-N
XLogP1.36
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 51.36
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]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (CID 71805189) is ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is CCOC(=O)C1CCc2sc(NC(=O)c3ccc(-n4cncn4)nn3)nc21.
What is the InChIKey of ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The InChIKey is RRIGADHQSLMYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3S/c1-2-26-15(25)9-3-5-11-13(9)19-16(27-11)20-14(24)10-4-6-12(22-21-10)23-8-17-7-18-23/h4,6-9H,2-3,5H2,1H3,(H,19,20,24).
What are the key properties of ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
ethyl 2-[[6-(1,2,4-triazol-1-yl)pyridazine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate has a molecular weight of 385.41 g/mol, XLogP of 1.36, 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]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 71805189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).