4-prop-2-enoxy-2H-benzotriazole

C9H9N3O — CID 67699726

IUPAC4-prop-2-enoxy-2H-benzotriazole
SMILESC=CCOc1cccc2n[nH]nc12
InChIInChI=1S/C9H9N3O/c1-2-6-13-8-5-3-4-7-9(8)11-12-10-7/h2-5H,1,6H2,(H,10,11,12)
InChIKeyYQKMSPYWCBIMAO-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.52
Rot. Bonds3

About 4-prop-2-enoxy-2H-benzotriazole

4-prop-2-enoxy-2H-benzotriazole (PubChem CID 67699726) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-prop-2-enoxy-2H-benzotriazole.

Molecular Properties

Compound Name4-prop-2-enoxy-2H-benzotriazole
PubChem CID67699726
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-prop-2-enoxy-2H-benzotriazole
SMILESC=CCOc1cccc2n[nH]nc12
InChIInChI=1S/C9H9N3O/c1-2-6-13-8-5-3-4-7-9(8)11-12-10-7/h2-5H,1,6H2,(H,10,11,12)
InChIKeyYQKMSPYWCBIMAO-UHFFFAOYSA-N
XLogP1.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxy-2H-benzotriazole?
The IUPAC name of 4-prop-2-enoxy-2H-benzotriazole (CID 67699726) is 4-prop-2-enoxy-2H-benzotriazole.
What is the SMILES notation for 4-prop-2-enoxy-2H-benzotriazole?
The canonical SMILES for 4-prop-2-enoxy-2H-benzotriazole is C=CCOc1cccc2n[nH]nc12.
What is the InChIKey of 4-prop-2-enoxy-2H-benzotriazole?
The InChIKey is YQKMSPYWCBIMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-2-6-13-8-5-3-4-7-9(8)11-12-10-7/h2-5H,1,6H2,(H,10,11,12).
What are the key properties of 4-prop-2-enoxy-2H-benzotriazole?
4-prop-2-enoxy-2H-benzotriazole has a molecular weight of 175.19 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxy-2H-benzotriazole is sourced from PubChem (CID 67699726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).