4-(benzotriazol-2-yl)aniline

C12H10N4 — CID 830517

IUPAC4-(benzotriazol-2-yl)aniline
SMILESNc1ccc(-n2nc3ccccc3n2)cc1
InChIInChI=1S/C12H10N4/c13-9-5-7-10(8-6-9)16-14-11-3-1-2-4-12(11)15-16/h1-8H,13H2
InChIKeyJCUWSSPGVGNXND-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.00
Rot. Bonds1

About 4-(benzotriazol-2-yl)aniline

4-(benzotriazol-2-yl)aniline (PubChem CID 830517) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-(benzotriazol-2-yl)aniline.

Molecular Properties

Compound Name4-(benzotriazol-2-yl)aniline
PubChem CID830517
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name4-(benzotriazol-2-yl)aniline
SMILESNc1ccc(-n2nc3ccccc3n2)cc1
InChIInChI=1S/C12H10N4/c13-9-5-7-10(8-6-9)16-14-11-3-1-2-4-12(11)15-16/h1-8H,13H2
InChIKeyJCUWSSPGVGNXND-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-2-yl)aniline?
The IUPAC name of 4-(benzotriazol-2-yl)aniline (CID 830517) is 4-(benzotriazol-2-yl)aniline.
What is the SMILES notation for 4-(benzotriazol-2-yl)aniline?
The canonical SMILES for 4-(benzotriazol-2-yl)aniline is Nc1ccc(-n2nc3ccccc3n2)cc1.
What is the InChIKey of 4-(benzotriazol-2-yl)aniline?
The InChIKey is JCUWSSPGVGNXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c13-9-5-7-10(8-6-9)16-14-11-3-1-2-4-12(11)15-16/h1-8H,13H2.
What are the key properties of 4-(benzotriazol-2-yl)aniline?
4-(benzotriazol-2-yl)aniline has a molecular weight of 210.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-2-yl)aniline is sourced from PubChem (CID 830517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).