2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C22H14Cl2N6O3 — CID 167584546

IUPAC2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C22H14Cl2N6O3/c1-13-19(10-25)28-30(22(32)27-13)15-8-17(23)21(18(24)9-15)33-16-2-3-20(31)29(12-16)11-14-4-6-26-7-5-14/h2-9,12H,1,11H2,(H,27,32)
InChIKeyRSCBHIRICYMNBU-UHFFFAOYSA-N
MW481.30 g/mol
LogP4.31
Rot. Bonds5

About 2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167584546) has the molecular formula C22H14Cl2N6O3 and a molecular weight of 481.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID167584546
Molecular FormulaC22H14Cl2N6O3
Molecular Weight481.30 g/mol
Exact Mass480.05
IUPAC Name2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C22H14Cl2N6O3/c1-13-19(10-25)28-30(22(32)27-13)15-8-17(23)21(18(24)9-15)33-16-2-3-20(31)29(12-16)11-14-4-6-26-7-5-14/h2-9,12H,1,11H2,(H,27,32)
InChIKeyRSCBHIRICYMNBU-UHFFFAOYSA-N
XLogP4.31
TPSA112.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-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)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167584546) is 2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-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)-3-pyridinyl]oxy]phenyl]-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)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)c3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is RSCBHIRICYMNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N6O3/c1-13-19(10-25)28-30(22(32)27-13)15-8-17(23)21(18(24)9-15)33-16-2-3-20(31)29(12-16)11-14-4-6-26-7-5-14/h2-9,12H,1,11H2,(H,27,32).
What are the key properties of 2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 481.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167584546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).