4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C17H16N8O2S — CID 71805230

IUPAC4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)NCCn1nc(-n2cncn2)ccc1=O
InChIInChI=1S/C17H16N8O2S/c1-12-15(28-17(21-12)23-7-2-3-8-23)16(27)19-6-9-24-14(26)5-4-13(22-24)25-11-18-10-20-25/h2-5,7-8,10-11H,6,9H2,1H3,(H,19,27)
InChIKeyLOTKGIQCCCHTDR-UHFFFAOYSA-N
MW396.44 g/mol
LogP0.81
Rot. Bonds6

About 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 71805230) has the molecular formula C17H16N8O2S and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID71805230
Molecular FormulaC17H16N8O2S
Molecular Weight396.44 g/mol
Exact Mass396.11
IUPAC Name4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)NCCn1nc(-n2cncn2)ccc1=O
InChIInChI=1S/C17H16N8O2S/c1-12-15(28-17(21-12)23-7-2-3-8-23)16(27)19-6-9-24-14(26)5-4-13(22-24)25-11-18-10-20-25/h2-5,7-8,10-11H,6,9H2,1H3,(H,19,27)
InChIKeyLOTKGIQCCCHTDR-UHFFFAOYSA-N
XLogP0.81
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 71805230) is 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is Cc1nc(-n2cccc2)sc1C(=O)NCCn1nc(-n2cncn2)ccc1=O.
What is the InChIKey of 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is LOTKGIQCCCHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2S/c1-12-15(28-17(21-12)23-7-2-3-8-23)16(27)19-6-9-24-14(26)5-4-13(22-24)25-11-18-10-20-25/h2-5,7-8,10-11H,6,9H2,1H3,(H,19,27).
What are the key properties of 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71805230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).