4-(benzotriazol-1-ylmethyl)aniline

C13H12N4 — CID 2764419

IUPAC4-(benzotriazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C13H12N4/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,14H2
InChIKeyGJSIHNFDWYIROW-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.06
Rot. Bonds2

About 4-(benzotriazol-1-ylmethyl)aniline

4-(benzotriazol-1-ylmethyl)aniline (PubChem CID 2764419) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)aniline
PubChem CID2764419
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name4-(benzotriazol-1-ylmethyl)aniline
SMILESNc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C13H12N4/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,14H2
InChIKeyGJSIHNFDWYIROW-UHFFFAOYSA-N
XLogP2.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.06
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-1-ylmethyl)aniline?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)aniline (CID 2764419) is 4-(benzotriazol-1-ylmethyl)aniline.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)aniline?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)aniline is Nc1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)aniline?
The InChIKey is GJSIHNFDWYIROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,14H2.
What are the key properties of 4-(benzotriazol-1-ylmethyl)aniline?
4-(benzotriazol-1-ylmethyl)aniline has a molecular weight of 224.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)aniline is sourced from PubChem (CID 2764419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).