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

C21H13Cl2N7O3 — CID 167571823

IUPAC2-[3,5-dichloro-4-[6-oxo-1-(pyridin-3-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(Cc4cccnc4)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H13Cl2N7O3/c1-12-17(9-24)27-30(21(32)26-12)14-7-15(22)20(16(23)8-14)33-18-4-5-19(31)29(28-18)11-13-3-2-6-25-10-13/h2-8,10H,1,11H2,(H,26,32)
InChIKeySCSVIYVLZJSYER-UHFFFAOYSA-N
MW482.29 g/mol
LogP3.71
Rot. Bonds5

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

2-[3,5-dichloro-4-[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167571823) 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-3-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-3-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID167571823
Molecular FormulaC21H13Cl2N7O3
Molecular Weight482.29 g/mol
Exact Mass481.05
IUPAC Name2-[3,5-dichloro-4-[6-oxo-1-(pyridin-3-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(Cc4cccnc4)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H13Cl2N7O3/c1-12-17(9-24)27-30(21(32)26-12)14-7-15(22)20(16(23)8-14)33-18-4-5-19(31)29(28-18)11-13-3-2-6-25-10-13/h2-8,10H,1,11H2,(H,26,32)
InChIKeySCSVIYVLZJSYER-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-3-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-3-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167571823) is 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-3-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-3-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-3-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(Cc4cccnc4)n3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is SCSVIYVLZJSYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N7O3/c1-12-17(9-24)27-30(21(32)26-12)14-7-15(22)20(16(23)8-14)33-18-4-5-19(31)29(28-18)11-13-3-2-6-25-10-13/h2-8,10H,1,11H2,(H,26,32).
What are the key properties of 2-[3,5-dichloro-4-[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[6-oxo-1-(pyridin-3-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-3-ylmethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167571823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).