2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one

C13H15N3O — CID 5276265

IUPAC2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one
SMILESCCC(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H15N3O/c1-3-10(2)13(17)12-9-16(15-14-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyBPOFSOHSEGKZFV-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.50
Rot. Bonds4

About 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one

2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one (PubChem CID 5276265) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one
PubChem CID5276265
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one
SMILESCCC(C)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H15N3O/c1-3-10(2)13(17)12-9-16(15-14-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyBPOFSOHSEGKZFV-UHFFFAOYSA-N
XLogP2.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one?
The IUPAC name of 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one (CID 5276265) is 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one?
The canonical SMILES for 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one is CCC(C)C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one?
The InChIKey is BPOFSOHSEGKZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-10(2)13(17)12-9-16(15-14-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3.
What are the key properties of 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one?
2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenyltriazol-4-yl)butan-1-one is sourced from PubChem (CID 5276265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).