2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C21H13Cl2N7O3 — CID 167661331

IUPAC2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H13Cl2N7O3/c1-12-17(10-24)27-30(21(32)26-12)14-8-15(22)20(16(23)9-14)33-18-2-3-19(31)29(28-18)11-13-4-6-25-7-5-13/h2-9H,1,11H2,(H,26,32)
InChIKeyRBGPHKQFFNAEBO-UHFFFAOYSA-N
MW482.29 g/mol
LogP3.71
Rot. Bonds5

About 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167661331) has the molecular formula C21H13Cl2N7O3 and a molecular weight of 482.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID167661331
Molecular FormulaC21H13Cl2N7O3
Molecular Weight482.29 g/mol
Exact Mass481.05
IUPAC Name2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H13Cl2N7O3/c1-12-17(10-24)27-30(21(32)26-12)14-8-15(22)20(16(23)9-14)33-18-2-3-19(31)29(28-18)11-13-4-6-25-7-5-13/h2-9H,1,11H2,(H,26,32)
InChIKeyRBGPHKQFFNAEBO-UHFFFAOYSA-N
XLogP3.71
TPSA125.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167661331) is 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)n3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is RBGPHKQFFNAEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N7O3/c1-12-17(10-24)27-30(21(32)26-12)14-8-15(22)20(16(23)9-14)33-18-2-3-19(31)29(28-18)11-13-4-6-25-7-5-13/h2-9H,1,11H2,(H,26,32).
What are the key properties of 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 482.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-4-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167661331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).