2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

C15H19N3O — CID 3686146

IUPAC2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)c1ccc(C(=O)C(C)(C)n2cncn2)cc1
InChIInChI=1S/C15H19N3O/c1-11(2)12-5-7-13(8-6-12)14(19)15(3,4)18-10-16-9-17-18/h5-11H,1-4H3
InChIKeyVTTSLYHYTJVHOL-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.02
Rot. Bonds4

About 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 3686146) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID3686146
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)c1ccc(C(=O)C(C)(C)n2cncn2)cc1
InChIInChI=1S/C15H19N3O/c1-11(2)12-5-7-13(8-6-12)14(19)15(3,4)18-10-16-9-17-18/h5-11H,1-4H3
InChIKeyVTTSLYHYTJVHOL-UHFFFAOYSA-N
XLogP3.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-one
CID 62678406
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
2,2-difluoro-1-(4-propan-2-ylphenyl)ethanone
CID 91636257
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one
CID 146007209
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol
CID 18999470
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 21332008
2-methyl-2-(1,2,4-triazol-1-yl)propanehydrazide
CID 2764118
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 112809661
1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 39095972
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 3686146) is 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C)c1ccc(C(=O)C(C)(C)n2cncn2)cc1.
What is the InChIKey of 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is VTTSLYHYTJVHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11(2)12-5-7-13(8-6-12)14(19)15(3,4)18-10-16-9-17-18/h5-11H,1-4H3.
What are the key properties of 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 257.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 3686146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).