2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile

C17H9Cl3N4O2 — CID 86566431

IUPAC2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
SMILES[2H]c1c([2H])c(C(C#N)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)c([2H])c([2H])c1Cl
InChIInChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)/i1D,2D,3D,4D
InChIKeyZSZFUDFOPOMEET-RHQRLBAQSA-N
MW411.67 g/mol
LogP3.54
Rot. Bonds3

About 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile

2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile (PubChem CID 86566431) has the molecular formula C17H9Cl3N4O2 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
PubChem CID86566431
Molecular FormulaC17H9Cl3N4O2
Molecular Weight411.67 g/mol
Exact Mass410.00
IUPAC Name2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
SMILES[2H]c1c([2H])c(C(C#N)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)c([2H])c([2H])c1Cl
InChIInChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)/i1D,2D,3D,4D
InChIKeyZSZFUDFOPOMEET-RHQRLBAQSA-N
XLogP3.54
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile (CID 86566431) is 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile is [2H]c1c([2H])c(C(C#N)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)c([2H])c([2H])c1Cl.
What is the InChIKey of 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile?
The InChIKey is ZSZFUDFOPOMEET-RHQRLBAQSA-N. The full InChI is InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)/i1D,2D,3D,4D.
What are the key properties of 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile?
2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile has a molecular weight of 411.67 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 86566431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).