4-phenoxy-5-prop-2-enyl-2H-triazole

C11H11N3O — CID 70449939

IUPAC4-phenoxy-5-prop-2-enyl-2H-triazole
SMILESC=CCc1n[nH]nc1Oc1ccccc1
InChIInChI=1S/C11H11N3O/c1-2-6-10-11(13-14-12-10)15-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2,(H,12,13,14)
InChIKeyNBDXNSODVGJTPK-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.33
Rot. Bonds4

About 4-phenoxy-5-prop-2-enyl-2H-triazole

4-phenoxy-5-prop-2-enyl-2H-triazole (PubChem CID 70449939) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-phenoxy-5-prop-2-enyl-2H-triazole.

Molecular Properties

Compound Name4-phenoxy-5-prop-2-enyl-2H-triazole
PubChem CID70449939
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name4-phenoxy-5-prop-2-enyl-2H-triazole
SMILESC=CCc1n[nH]nc1Oc1ccccc1
InChIInChI=1S/C11H11N3O/c1-2-6-10-11(13-14-12-10)15-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2,(H,12,13,14)
InChIKeyNBDXNSODVGJTPK-UHFFFAOYSA-N
XLogP2.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.33
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-phenoxy-5-prop-2-enyl-2H-triazole?
The IUPAC name of 4-phenoxy-5-prop-2-enyl-2H-triazole (CID 70449939) is 4-phenoxy-5-prop-2-enyl-2H-triazole.
What is the SMILES notation for 4-phenoxy-5-prop-2-enyl-2H-triazole?
The canonical SMILES for 4-phenoxy-5-prop-2-enyl-2H-triazole is C=CCc1n[nH]nc1Oc1ccccc1.
What is the InChIKey of 4-phenoxy-5-prop-2-enyl-2H-triazole?
The InChIKey is NBDXNSODVGJTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-2-6-10-11(13-14-12-10)15-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2,(H,12,13,14).
What are the key properties of 4-phenoxy-5-prop-2-enyl-2H-triazole?
4-phenoxy-5-prop-2-enyl-2H-triazole has a molecular weight of 201.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-5-prop-2-enyl-2H-triazole is sourced from PubChem (CID 70449939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).