[4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide

C18H12ClN5O — CID 135644849

IUPAC[4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1nc(/C=C/c2ccccc2Cl)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H12ClN5O/c19-14-7-3-1-5-12(14)9-10-16-22-17(24-18(23-16)21-11-20)13-6-2-4-8-15(13)25/h1-10,25H,(H,21,22,23,24)/b10-9+
InChIKeyITUORZHZJJGBES-MDZDMXLPSA-N
MW349.78 g/mol
LogP3.96
Rot. Bonds4

About [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide

[4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide (PubChem CID 135644849) has the molecular formula C18H12ClN5O and a molecular weight of 349.78 g/mol. Its IUPAC name is [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide
PubChem CID135644849
Molecular FormulaC18H12ClN5O
Molecular Weight349.78 g/mol
Exact Mass349.07
IUPAC Name[4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1nc(/C=C/c2ccccc2Cl)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H12ClN5O/c19-14-7-3-1-5-12(14)9-10-16-22-17(24-18(23-16)21-11-20)13-6-2-4-8-15(13)25/h1-10,25H,(H,21,22,23,24)/b10-9+
InChIKeyITUORZHZJJGBES-MDZDMXLPSA-N
XLogP3.96
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide (CID 135644849) is [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide is N#CNc1nc(/C=C/c2ccccc2Cl)nc(-c2ccccc2O)n1.
What is the InChIKey of [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is ITUORZHZJJGBES-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H12ClN5O/c19-14-7-3-1-5-12(14)9-10-16-22-17(24-18(23-16)21-11-20)13-6-2-4-8-15(13)25/h1-10,25H,(H,21,22,23,24)/b10-9+.
What are the key properties of [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
[4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 349.78 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 135644849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).