2-(oxiran-2-ylmethyl)benzotriazole

C9H9N3O — CID 3813173

IUPAC2-(oxiran-2-ylmethyl)benzotriazole
SMILESc1ccc2nn(CC3CO3)nc2c1
InChIInChI=1S/C9H9N3O/c1-2-4-9-8(3-1)10-12(11-9)5-7-6-13-7/h1-4,7H,5-6H2
InChIKeyABOLKWQNPPXYIX-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.83
Rot. Bonds2

About 2-(oxiran-2-ylmethyl)benzotriazole

2-(oxiran-2-ylmethyl)benzotriazole (PubChem CID 3813173) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)benzotriazole.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)benzotriazole
PubChem CID3813173
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-(oxiran-2-ylmethyl)benzotriazole
SMILESc1ccc2nn(CC3CO3)nc2c1
InChIInChI=1S/C9H9N3O/c1-2-4-9-8(3-1)10-12(11-9)5-7-6-13-7/h1-4,7H,5-6H2
InChIKeyABOLKWQNPPXYIX-UHFFFAOYSA-N
XLogP0.83
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)benzotriazole?
The IUPAC name of 2-(oxiran-2-ylmethyl)benzotriazole (CID 3813173) is 2-(oxiran-2-ylmethyl)benzotriazole.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)benzotriazole?
The canonical SMILES for 2-(oxiran-2-ylmethyl)benzotriazole is c1ccc2nn(CC3CO3)nc2c1.
What is the InChIKey of 2-(oxiran-2-ylmethyl)benzotriazole?
The InChIKey is ABOLKWQNPPXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-2-4-9-8(3-1)10-12(11-9)5-7-6-13-7/h1-4,7H,5-6H2.
What are the key properties of 2-(oxiran-2-ylmethyl)benzotriazole?
2-(oxiran-2-ylmethyl)benzotriazole has a molecular weight of 175.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)benzotriazole is sourced from PubChem (CID 3813173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).