2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone

C13H15N3O — CID 65363327

IUPAC2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(C)c1ccc(CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C13H15N3O/c1-9(2)11-5-3-10(4-6-11)7-12(17)13-14-8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,14,15,16)
InChIKeyMEUZOSAHXNEKQG-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.35
Rot. Bonds4

About 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone

2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 65363327) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID65363327
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(C)c1ccc(CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C13H15N3O/c1-9(2)11-5-3-10(4-6-11)7-12(17)13-14-8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,14,15,16)
InChIKeyMEUZOSAHXNEKQG-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
CID 65363335
2-(2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 65362636
1-(3-ethyl-2-pyridinyl)-2-(4-propan-2-ylphenyl)ethanone
CID 82730236
2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 82868522
1-(3,5-dichlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968359
2-(2-chloro-6-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 65362986
1-(6-methyl-2-pyridinyl)-2-(4-propan-2-ylphenyl)ethanone
CID 55221684
2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 131047841
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
1-(6-methoxypyridazin-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 103373181
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
1-(4-propan-2-ylphenyl)pentane-2,3-diol
CID 103454563

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone (CID 65363327) is 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone is CC(C)c1ccc(CC(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is MEUZOSAHXNEKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(2)11-5-3-10(4-6-11)7-12(17)13-14-8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 229.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 65363327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).