3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile

C20H16Cl2N4O2 — CID 143434284

IUPAC3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile
SMILESC=Cc1c(CC2=NC(C)C(=O)NN2)ccc(Cl)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H16Cl2N4O2/c1-3-16-13(8-18-24-11(2)20(27)26-25-18)4-5-17(22)19(16)28-15-7-12(10-23)6-14(21)9-15/h3-7,9,11H,1,8H2,2H3,(H,24,25)(H,26,27)
InChIKeyOCOQMJCGOSZLJA-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.26
Rot. Bonds5

About 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile (PubChem CID 143434284) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile
PubChem CID143434284
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile
SMILESC=Cc1c(CC2=NC(C)C(=O)NN2)ccc(Cl)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H16Cl2N4O2/c1-3-16-13(8-18-24-11(2)20(27)26-25-18)4-5-17(22)19(16)28-15-7-12(10-23)6-14(21)9-15/h3-7,9,11H,1,8H2,2H3,(H,24,25)(H,26,27)
InChIKeyOCOQMJCGOSZLJA-UHFFFAOYSA-N
XLogP4.26
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
CID 56833747
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
3-chloro-5-[[3-methyl-2-oxo-5-(2-pyridin-4-yloxyethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 91588000
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile
CID 71044382
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile (CID 143434284) is 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile is C=Cc1c(CC2=NC(C)C(=O)NN2)ccc(Cl)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile?
The InChIKey is OCOQMJCGOSZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2/c1-3-16-13(8-18-24-11(2)20(27)26-25-18)4-5-17(22)19(16)28-15-7-12(10-23)6-14(21)9-15/h3-7,9,11H,1,8H2,2H3,(H,24,25)(H,26,27).
What are the key properties of 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile?
3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile has a molecular weight of 415.28 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-ethenyl-3-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile is sourced from PubChem (CID 143434284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).