2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile

C10H6N6 — CID 14245682

IUPAC2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H6N6/c11-4-7(5-12)6-13-8-1-2-9-10(3-8)15-16-14-9/h1-3,6,13H,(H,14,15,16)
InChIKeyDMSXLQDYJRXDOO-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.30
Rot. Bonds2

About 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile

2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile (PubChem CID 14245682) has the molecular formula C10H6N6 and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile
PubChem CID14245682
Molecular FormulaC10H6N6
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H6N6/c11-4-7(5-12)6-13-8-1-2-9-10(3-8)15-16-14-9/h1-3,6,13H,(H,14,15,16)
InChIKeyDMSXLQDYJRXDOO-UHFFFAOYSA-N
XLogP1.30
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2H-benzotriazol-5-ylamino)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

Related Compounds

1H-Benzotriazol-6-amine
CID 76844
1H-Benzotriazole, 4-(1-piperazinyl)-, dihydrochloride
CID 6410629
1-methyl-1H-1,2,3-benzotriazol-5-amine
CID 226197
1-methyl-1H-1,2,3-benzotriazol-6-amine
CID 590468
N-propyl-2,1,3-benzothiadiazol-5-amine
CID 145978617
Triazolophenylpiperazine
CID 6410630
5-(Methylamino)benzotriazole
CID 23544377
4-[[4-(2H-benzotriazol-5-ylamino)piperidin-1-yl]methyl]benzonitrile
CID 121545858
N-(2H-benzotriazol-5-yl)carbamoyl fluoride
CID 58763674
N-cyclopentyl-2-phenyl-benzotriazol-5-amine
CID 163367332
[4-(5-Amino(2-hydrobenzotriazol-2-yl))phenyl]dimethylamine
CID 5205049
N-(1-phenylethyl)-1H-benzo[d][1,2,3]triazol-4-amine
CID 53249228

Frequently Asked Questions

What is the IUPAC name of 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile (CID 14245682) is 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2n[nH]nc2c1.
What is the InChIKey of 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile?
The InChIKey is DMSXLQDYJRXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6/c11-4-7(5-12)6-13-8-1-2-9-10(3-8)15-16-14-9/h1-3,6,13H,(H,14,15,16).
What are the key properties of 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile?
2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile has a molecular weight of 210.20 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2H-benzotriazol-5-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 14245682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).