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

Related Compounds

4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17131998
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
2-cyano-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 168522128
3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596736
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
CID 169361987
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
2-(2,4-dichlorophenoxy)-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]propanamide
CID 3890151
2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608461

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).