4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile

C16H14N6 — CID 33012052

IUPAC4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2)cc1-n1cnnn1
InChIInChI=1S/C16H14N6/c1-12-2-7-15(8-16(12)22-11-19-20-21-22)18-10-14-5-3-13(9-17)4-6-14/h2-8,11,18H,10H2,1H3
InChIKeyCOBHULVRJORTGM-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.45
Rot. Bonds4

About 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile

4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile (PubChem CID 33012052) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile
PubChem CID33012052
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2)cc1-n1cnnn1
InChIInChI=1S/C16H14N6/c1-12-2-7-15(8-16(12)22-11-19-20-21-22)18-10-14-5-3-13(9-17)4-6-14/h2-8,11,18H,10H2,1H3
InChIKeyCOBHULVRJORTGM-UHFFFAOYSA-N
XLogP2.45
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile 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 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile (CID 33012052) is 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile is Cc1ccc(NCc2ccc(C#N)cc2)cc1-n1cnnn1.
What is the InChIKey of 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile?
The InChIKey is COBHULVRJORTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c1-12-2-7-15(8-16(12)22-11-19-20-21-22)18-10-14-5-3-13(9-17)4-6-14/h2-8,11,18H,10H2,1H3.
What are the key properties of 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile?
4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 33012052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).