1-phenyl-4-prop-2-enyltriazole

C11H11N3 — CID 70124249

IUPAC1-phenyl-4-prop-2-enyltriazole
SMILESC=CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3/c1-2-6-10-9-14(13-12-10)11-7-4-3-5-8-11/h2-5,7-9H,1,6H2
InChIKeyANZOBUBIMUYCJE-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.00
Rot. Bonds3

About 1-phenyl-4-prop-2-enyltriazole

1-phenyl-4-prop-2-enyltriazole (PubChem CID 70124249) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-phenyl-4-prop-2-enyltriazole.

Molecular Properties

Compound Name1-phenyl-4-prop-2-enyltriazole
PubChem CID70124249
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name1-phenyl-4-prop-2-enyltriazole
SMILESC=CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C11H11N3/c1-2-6-10-9-14(13-12-10)11-7-4-3-5-8-11/h2-5,7-9H,1,6H2
InChIKeyANZOBUBIMUYCJE-UHFFFAOYSA-N
XLogP2.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
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 1-phenyl-4-prop-2-enyltriazole?
The IUPAC name of 1-phenyl-4-prop-2-enyltriazole (CID 70124249) is 1-phenyl-4-prop-2-enyltriazole.
What is the SMILES notation for 1-phenyl-4-prop-2-enyltriazole?
The canonical SMILES for 1-phenyl-4-prop-2-enyltriazole is C=CCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-phenyl-4-prop-2-enyltriazole?
The InChIKey is ANZOBUBIMUYCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-2-6-10-9-14(13-12-10)11-7-4-3-5-8-11/h2-5,7-9H,1,6H2.
What are the key properties of 1-phenyl-4-prop-2-enyltriazole?
1-phenyl-4-prop-2-enyltriazole has a molecular weight of 185.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-prop-2-enyltriazole is sourced from PubChem (CID 70124249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).