2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile

C11H8N6 — CID 168542535

IUPAC2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile
SMILESCn1nnc2c(NC=C(C#N)C#N)cccc21
InChIInChI=1S/C11H8N6/c1-17-10-4-2-3-9(11(10)15-16-17)14-7-8(5-12)6-13/h2-4,7,14H,1H3
InChIKeyDBOKKUCZAOODAW-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.31
Rot. Bonds2

About 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile

2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile (PubChem CID 168542535) has the molecular formula C11H8N6 and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile
PubChem CID168542535
Molecular FormulaC11H8N6
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile
SMILESCn1nnc2c(NC=C(C#N)C#N)cccc21
InChIInChI=1S/C11H8N6/c1-17-10-4-2-3-9(11(10)15-16-17)14-7-8(5-12)6-13/h2-4,7,14H,1H3
InChIKeyDBOKKUCZAOODAW-UHFFFAOYSA-N
XLogP1.31
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile 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-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile (CID 168542535) is 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile is Cn1nnc2c(NC=C(C#N)C#N)cccc21.
What is the InChIKey of 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile?
The InChIKey is DBOKKUCZAOODAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6/c1-17-10-4-2-3-9(11(10)15-16-17)14-7-8(5-12)6-13/h2-4,7,14H,1H3.
What are the key properties of 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile?
2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile has a molecular weight of 224.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168542535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).