2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C20H18Cl2N6O2 — CID 167583258

IUPAC2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(C(C)c3ccc(=O)n(C(C)C)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C20H18Cl2N6O2/c1-10(2)27-18(29)6-5-16(25-27)11(3)19-14(21)7-13(8-15(19)22)28-20(30)24-12(4)17(9-23)26-28/h5-8,10-11H,4H2,1-3H3,(H,24,30)
InChIKeyFZJDSCVPVKYHIM-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.21
Rot. Bonds4

About 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167583258) has the molecular formula C20H18Cl2N6O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID167583258
Molecular FormulaC20H18Cl2N6O2
Molecular Weight445.31 g/mol
Exact Mass444.09
IUPAC Name2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(C(C)c3ccc(=O)n(C(C)C)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C20H18Cl2N6O2/c1-10(2)27-18(29)6-5-16(25-27)11(3)19-14(21)7-13(8-15(19)22)28-20(30)24-12(4)17(9-23)26-28/h5-8,10-11H,4H2,1-3H3,(H,24,30)
InChIKeyFZJDSCVPVKYHIM-UHFFFAOYSA-N
XLogP4.21
TPSA103.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167583258) is 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(C(C)c3ccc(=O)n(C(C)C)n3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is FZJDSCVPVKYHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O2/c1-10(2)27-18(29)6-5-16(25-27)11(3)19-14(21)7-13(8-15(19)22)28-20(30)24-12(4)17(9-23)26-28/h5-8,10-11H,4H2,1-3H3,(H,24,30).
What are the key properties of 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 445.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167583258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).