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

C18H12BrN5O — CID 135590196

IUPAC[4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1nc(/C=C/c2ccc(Br)cc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H12BrN5O/c19-13-8-5-12(6-9-13)7-10-16-22-17(24-18(23-16)21-11-20)14-3-1-2-4-15(14)25/h1-10,25H,(H,21,22,23,24)/b10-7+
InChIKeyBNMUATUQJSMKKD-JXMROGBWSA-N
MW394.23 g/mol
LogP4.07
Rot. Bonds4

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

[4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide (PubChem CID 135590196) has the molecular formula C18H12BrN5O and a molecular weight of 394.23 g/mol. Its IUPAC name is [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide
PubChem CID135590196
Molecular FormulaC18H12BrN5O
Molecular Weight394.23 g/mol
Exact Mass393.02
IUPAC Name[4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1nc(/C=C/c2ccc(Br)cc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H12BrN5O/c19-13-8-5-12(6-9-13)7-10-16-22-17(24-18(23-16)21-11-20)14-3-1-2-4-15(14)25/h1-10,25H,(H,21,22,23,24)/b10-7+
InChIKeyBNMUATUQJSMKKD-JXMROGBWSA-N
XLogP4.07
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.07
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-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide (CID 135590196) is [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide is N#CNc1nc(/C=C/c2ccc(Br)cc2)nc(-c2ccccc2O)n1.
What is the InChIKey of [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is BNMUATUQJSMKKD-JXMROGBWSA-N. The full InChI is InChI=1S/C18H12BrN5O/c19-13-8-5-12(6-9-13)7-10-16-22-17(24-18(23-16)21-11-20)14-3-1-2-4-15(14)25/h1-10,25H,(H,21,22,23,24)/b10-7+.
What are the key properties of [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide?
[4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 394.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-bromophenyl)ethenyl]-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 135590196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).