2-amino-5-(benzotriazol-1-yl)benzonitrile

C13H9N5 — CID 113324056

IUPAC2-amino-5-(benzotriazol-1-yl)benzonitrile
SMILESN#Cc1cc(-n2nnc3ccccc32)ccc1N
InChIInChI=1S/C13H9N5/c14-8-9-7-10(5-6-11(9)15)18-13-4-2-1-3-12(13)16-17-18/h1-7H,15H2
InChIKeyNHOTVJBTQJXOEJ-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.87
Rot. Bonds1

About 2-amino-5-(benzotriazol-1-yl)benzonitrile

2-amino-5-(benzotriazol-1-yl)benzonitrile (PubChem CID 113324056) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-amino-5-(benzotriazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(benzotriazol-1-yl)benzonitrile
PubChem CID113324056
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name2-amino-5-(benzotriazol-1-yl)benzonitrile
SMILESN#Cc1cc(-n2nnc3ccccc32)ccc1N
InChIInChI=1S/C13H9N5/c14-8-9-7-10(5-6-11(9)15)18-13-4-2-1-3-12(13)16-17-18/h1-7H,15H2
InChIKeyNHOTVJBTQJXOEJ-UHFFFAOYSA-N
XLogP1.87
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzotriazol-1-yl)-5-bromobenzonitrile
CID 102817617
4-(benzotriazol-1-yl)quinoline-3-carbonitrile
CID 43669171
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
5-(benzotriazol-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752853
2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile
CID 155216027
[4-(benzotriazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 43320862
[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
CID 155516115
1-(4-isocyanatophenyl)benzotriazole
CID 169354613
2-(benzotriazol-1-yl)-6-chloropyridin-3-amine
CID 113317011
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(benzotriazol-1-yl)benzonitrile?
The IUPAC name of 2-amino-5-(benzotriazol-1-yl)benzonitrile (CID 113324056) is 2-amino-5-(benzotriazol-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-(benzotriazol-1-yl)benzonitrile?
The canonical SMILES for 2-amino-5-(benzotriazol-1-yl)benzonitrile is N#Cc1cc(-n2nnc3ccccc32)ccc1N.
What is the InChIKey of 2-amino-5-(benzotriazol-1-yl)benzonitrile?
The InChIKey is NHOTVJBTQJXOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c14-8-9-7-10(5-6-11(9)15)18-13-4-2-1-3-12(13)16-17-18/h1-7H,15H2.
What are the key properties of 2-amino-5-(benzotriazol-1-yl)benzonitrile?
2-amino-5-(benzotriazol-1-yl)benzonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(benzotriazol-1-yl)benzonitrile is sourced from PubChem (CID 113324056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).