3-(2-phenyltriazol-4-yl)prop-2-enoic acid

C11H9N3O2 — CID 4048647

IUPAC3-(2-phenyltriazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H9N3O2/c15-11(16)7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKeySWDBQUZCLPBXSD-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.37
Rot. Bonds3

About 3-(2-phenyltriazol-4-yl)prop-2-enoic acid

3-(2-phenyltriazol-4-yl)prop-2-enoic acid (PubChem CID 4048647) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 3-(2-phenyltriazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-phenyltriazol-4-yl)prop-2-enoic acid
PubChem CID4048647
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name3-(2-phenyltriazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H9N3O2/c15-11(16)7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKeySWDBQUZCLPBXSD-UHFFFAOYSA-N
XLogP1.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-phenyltriazol-4-yl)prop-2-enoic acid (CID 4048647) is 3-(2-phenyltriazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-phenyltriazol-4-yl)prop-2-enoic acid is O=C(O)C=Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
The InChIKey is SWDBQUZCLPBXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-11(16)7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-8H,(H,15,16).
What are the key properties of 3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
3-(2-phenyltriazol-4-yl)prop-2-enoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyltriazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 4048647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).