1-(2-phenyltriazol-4-yl)but-3-en-1-ol

C12H13N3O — CID 105081721

IUPAC1-(2-phenyltriazol-4-yl)but-3-en-1-ol
SMILESC=CCC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O/c1-2-6-12(16)11-9-13-15(14-11)10-7-4-3-5-8-10/h2-5,7-9,12,16H,1,6H2
InChIKeyJKNZWDJOKQHUJK-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.88
Rot. Bonds4

About 1-(2-phenyltriazol-4-yl)but-3-en-1-ol

1-(2-phenyltriazol-4-yl)but-3-en-1-ol (PubChem CID 105081721) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(2-phenyltriazol-4-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(2-phenyltriazol-4-yl)but-3-en-1-ol
PubChem CID105081721
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(2-phenyltriazol-4-yl)but-3-en-1-ol
SMILESC=CCC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O/c1-2-6-12(16)11-9-13-15(14-11)10-7-4-3-5-8-10/h2-5,7-9,12,16H,1,6H2
InChIKeyJKNZWDJOKQHUJK-UHFFFAOYSA-N
XLogP1.88
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-phenyltriazol-4-yl)but-3-en-1-ol?
The IUPAC name of 1-(2-phenyltriazol-4-yl)but-3-en-1-ol (CID 105081721) is 1-(2-phenyltriazol-4-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(2-phenyltriazol-4-yl)but-3-en-1-ol?
The canonical SMILES for 1-(2-phenyltriazol-4-yl)but-3-en-1-ol is C=CCC(O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 1-(2-phenyltriazol-4-yl)but-3-en-1-ol?
The InChIKey is JKNZWDJOKQHUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-6-12(16)11-9-13-15(14-11)10-7-4-3-5-8-10/h2-5,7-9,12,16H,1,6H2.
What are the key properties of 1-(2-phenyltriazol-4-yl)but-3-en-1-ol?
1-(2-phenyltriazol-4-yl)but-3-en-1-ol has a molecular weight of 215.26 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyltriazol-4-yl)but-3-en-1-ol is sourced from PubChem (CID 105081721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).