2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile

C23H18N6O — CID 54578057

IUPAC2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(Oc2cc(Nc3ncnc(C4CC4)n3)ccc2C#N)c1
InChIInChI=1S/C23H18N6O/c1-15-9-16(3-2-8-24)11-20(10-15)30-21-12-19(7-6-18(21)13-25)28-23-27-14-26-22(29-23)17-4-5-17/h2-3,6-7,9-12,14,17H,4-5H2,1H3,(H,26,27,28,29)/b3-2+
InChIKeyHKJDRZXBZJNMBB-NSCUHMNNSA-N
MW394.44 g/mol
LogP5.00
Rot. Bonds6

About 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile

2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile (PubChem CID 54578057) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile
PubChem CID54578057
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(Oc2cc(Nc3ncnc(C4CC4)n3)ccc2C#N)c1
InChIInChI=1S/C23H18N6O/c1-15-9-16(3-2-8-24)11-20(10-15)30-21-12-19(7-6-18(21)13-25)28-23-27-14-26-22(29-23)17-4-5-17/h2-3,6-7,9-12,14,17H,4-5H2,1H3,(H,26,27,28,29)/b3-2+
InChIKeyHKJDRZXBZJNMBB-NSCUHMNNSA-N
XLogP5.00
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile?
The IUPAC name of 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile (CID 54578057) is 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile?
The canonical SMILES for 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile is Cc1cc(/C=C/C#N)cc(Oc2cc(Nc3ncnc(C4CC4)n3)ccc2C#N)c1.
What is the InChIKey of 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile?
The InChIKey is HKJDRZXBZJNMBB-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H18N6O/c1-15-9-16(3-2-8-24)11-20(10-15)30-21-12-19(7-6-18(21)13-25)28-23-27-14-26-22(29-23)17-4-5-17/h2-3,6-7,9-12,14,17H,4-5H2,1H3,(H,26,27,28,29)/b3-2+.
What are the key properties of 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile?
2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile has a molecular weight of 394.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-4-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]benzonitrile is sourced from PubChem (CID 54578057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).