2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile

C12H14N6 — CID 117099581

IUPAC2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile
SMILESN#CCn1nnc2cc(N3CCNCC3)ccc21
InChIInChI=1S/C12H14N6/c13-3-6-18-12-2-1-10(9-11(12)15-16-18)17-7-4-14-5-8-17/h1-2,9,14H,4-8H2
InChIKeyQILGMPGLQKCCTJ-UHFFFAOYSA-N
MW242.29 g/mol
LogP0.36
Rot. Bonds2

About 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile

2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile (PubChem CID 117099581) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile
PubChem CID117099581
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile
SMILESN#CCn1nnc2cc(N3CCNCC3)ccc21
InChIInChI=1S/C12H14N6/c13-3-6-18-12-2-1-10(9-11(12)15-16-18)17-7-4-14-5-8-17/h1-2,9,14H,4-8H2
InChIKeyQILGMPGLQKCCTJ-UHFFFAOYSA-N
XLogP0.36
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile 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

1-ethyl-5-piperazin-1-ylbenzotriazole
CID 84726445
1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
CID 117099598
2-fluoro-7-piperazin-1-ylquinoline-3-carbonitrile
CID 174718913
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carbonitrile
CID 134239588
2-methyl-5-piperazin-1-ylbenzonitrile
CID 84670211
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-piperazin-1-ylpyridine-2-carbonitrile;dihydrochloride
CID 154825612
2-(5-piperazin-1-ylbenzimidazol-1-yl)acetic acid
CID 83972310
3-ethyl-6-piperazin-1-yl-2H-indazole
CID 59781257
2-methyl-6-piperazin-1-ylquinoxaline
CID 117275288
1-(1-butylbenzotriazol-5-yl)piperidine-4-carboxylic acid
CID 117099457
1-(3,4-difluorophenyl)piperazine
CID 2783122

Frequently Asked Questions

What is the IUPAC name of 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile?
The IUPAC name of 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile (CID 117099581) is 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile?
The canonical SMILES for 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile is N#CCn1nnc2cc(N3CCNCC3)ccc21.
What is the InChIKey of 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile?
The InChIKey is QILGMPGLQKCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c13-3-6-18-12-2-1-10(9-11(12)15-16-18)17-7-4-14-5-8-17/h1-2,9,14H,4-8H2.
What are the key properties of 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile?
2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile has a molecular weight of 242.29 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-piperazin-1-ylbenzotriazol-1-yl)acetonitrile is sourced from PubChem (CID 117099581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).