3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one

C13H13N3O — CID 105112598

IUPAC3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H13N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9H,1,8H2,2H3
InChIKeyYCHGZTYIWZCSJY-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.42
Rot. Bonds4

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

3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one (PubChem CID 105112598) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
PubChem CID105112598
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H13N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9H,1,8H2,2H3
InChIKeyYCHGZTYIWZCSJY-UHFFFAOYSA-N
XLogP2.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
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 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one (CID 105112598) is 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one is C=C(C)CC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one?
The InChIKey is YCHGZTYIWZCSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9H,1,8H2,2H3.
What are the key properties of 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one?
3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one has a molecular weight of 227.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one is sourced from PubChem (CID 105112598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).