2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole

C12H15N3O2 — CID 151363161

IUPAC2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole
SMILESc1ccc2nn(CCCOCC3CO3)nc2c1
InChIInChI=1S/C12H15N3O2/c1-2-5-12-11(4-1)13-15(14-12)6-3-7-16-8-10-9-17-10/h1-2,4-5,10H,3,6-9H2
InChIKeyOOWOXCLLHHRRJV-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.24
Rot. Bonds6

About 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole

2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole (PubChem CID 151363161) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole.

Molecular Properties

Compound Name2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole
PubChem CID151363161
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole
SMILESc1ccc2nn(CCCOCC3CO3)nc2c1
InChIInChI=1S/C12H15N3O2/c1-2-5-12-11(4-1)13-15(14-12)6-3-7-16-8-10-9-17-10/h1-2,4-5,10H,3,6-9H2
InChIKeyOOWOXCLLHHRRJV-UHFFFAOYSA-N
XLogP1.24
TPSA52.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole?
The IUPAC name of 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole (CID 151363161) is 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole.
What is the SMILES notation for 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole?
The canonical SMILES for 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole is c1ccc2nn(CCCOCC3CO3)nc2c1.
What is the InChIKey of 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole?
The InChIKey is OOWOXCLLHHRRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-5-12-11(4-1)13-15(14-12)6-3-7-16-8-10-9-17-10/h1-2,4-5,10H,3,6-9H2.
What are the key properties of 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole?
2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole has a molecular weight of 233.27 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxiran-2-ylmethoxy)propyl]benzotriazole is sourced from PubChem (CID 151363161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).