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

C13H15N3O — CID 105077581

IUPAC3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
SMILESCC(C)CC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H15N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyMQACFIIIFYMHBC-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.50
Rot. Bonds4

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

3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one (PubChem CID 105077581) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
PubChem CID105077581
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
SMILESCC(C)CC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H15N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyMQACFIIIFYMHBC-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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Related Compounds

3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
CID 105112598
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3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
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N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-(1-amino-4-methylpentan-2-yl)-2-phenyltriazole-4-carboxamide;hydrochloride
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1-(2-phenyltriazol-4-yl)pent-4-yn-1-one
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N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide
CID 75440130
2-[(2-phenyltriazole-4-carbonyl)-propan-2-ylamino]acetic acid
CID 60830670
2-phenyl-N-[(1R)-1-pyrazin-2-ylethyl]triazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one (CID 105077581) is 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one is CC(C)CC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one?
The InChIKey is MQACFIIIFYMHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10(2)8-13(17)12-9-14-16(15-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one?
3-methyl-1-(2-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 3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one is sourced from PubChem (CID 105077581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).