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

C19H15N5OS — CID 135842913

IUPAC[4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide
SMILESCSc1ccc(/C=C/c2nc(NC#N)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C19H15N5OS/c1-26-14-9-6-13(7-10-14)8-11-17-22-18(24-19(23-17)21-12-20)15-4-2-3-5-16(15)25/h2-11,25H,1H3,(H,21,22,23,24)/b11-8+
InChIKeyHZHCUBYMZMLBKR-DHZHZOJOSA-N
MW361.43 g/mol
LogP4.03
Rot. Bonds5

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

[4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide (PubChem CID 135842913) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide
PubChem CID135842913
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name[4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide
SMILESCSc1ccc(/C=C/c2nc(NC#N)nc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C19H15N5OS/c1-26-14-9-6-13(7-10-14)8-11-17-22-18(24-19(23-17)21-12-20)15-4-2-3-5-16(15)25/h2-11,25H,1H3,(H,21,22,23,24)/b11-8+
InChIKeyHZHCUBYMZMLBKR-DHZHZOJOSA-N
XLogP4.03
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide (CID 135842913) is [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide is CSc1ccc(/C=C/c2nc(NC#N)nc(-c3ccccc3O)n2)cc1.
What is the InChIKey of [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is HZHCUBYMZMLBKR-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-26-14-9-6-13(7-10-14)8-11-17-22-18(24-19(23-17)21-12-20)15-4-2-3-5-16(15)25/h2-11,25H,1H3,(H,21,22,23,24)/b11-8+.
What are the key properties of [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide?
[4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 361.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyphenyl)-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 135842913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).