2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

C19H13N7 — CID 168607964

IUPAC2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-n2nc3cc(C)c(NC(C#N)=C(C#N)C#N)cc3n2)cc1
InChIInChI=1S/C19H13N7/c1-12-3-5-15(6-4-12)26-24-17-7-13(2)16(8-18(17)25-26)23-19(11-22)14(9-20)10-21/h3-8,23H,1-2H3
InChIKeyVPRLGOJLDOHEDD-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.27
Rot. Bonds3

About 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607964) has the molecular formula C19H13N7 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID168607964
Molecular FormulaC19H13N7
Molecular Weight339.36 g/mol
Exact Mass339.12
IUPAC Name2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-n2nc3cc(C)c(NC(C#N)=C(C#N)C#N)cc3n2)cc1
InChIInChI=1S/C19H13N7/c1-12-3-5-15(6-4-12)26-24-17-7-13(2)16(8-18(17)25-26)23-19(11-22)14(9-20)10-21/h3-8,23H,1-2H3
InChIKeyVPRLGOJLDOHEDD-UHFFFAOYSA-N
XLogP3.27
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (CID 168607964) is 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is Cc1ccc(-n2nc3cc(C)c(NC(C#N)=C(C#N)C#N)cc3n2)cc1.
What is the InChIKey of 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is VPRLGOJLDOHEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7/c1-12-3-5-15(6-4-12)26-24-17-7-13(2)16(8-18(17)25-26)23-19(11-22)14(9-20)10-21/h3-8,23H,1-2H3.
What are the key properties of 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 339.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).