1-benzylbenzotriazole

C13H11N3 — CID 521212

IUPAC1-benzylbenzotriazole
SMILESc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C13H11N3/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeyOQVSPZZIBWDHOF-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.48
Rot. Bonds2

About 1-benzylbenzotriazole

1-benzylbenzotriazole (PubChem CID 521212) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-benzylbenzotriazole.

Molecular Properties

Compound Name1-benzylbenzotriazole
PubChem CID521212
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name1-benzylbenzotriazole
SMILESc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C13H11N3/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeyOQVSPZZIBWDHOF-UHFFFAOYSA-N
XLogP2.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylbenzotriazole?
The IUPAC name of 1-benzylbenzotriazole (CID 521212) is 1-benzylbenzotriazole.
What is the SMILES notation for 1-benzylbenzotriazole?
The canonical SMILES for 1-benzylbenzotriazole is c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-benzylbenzotriazole?
The InChIKey is OQVSPZZIBWDHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2.
What are the key properties of 1-benzylbenzotriazole?
1-benzylbenzotriazole has a molecular weight of 209.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylbenzotriazole is sourced from PubChem (CID 521212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).