2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone

C12H13N3O — CID 114685716

IUPAC2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone
SMILESCc1ccc(CC(=O)c2cnnn2C)cc1
InChIInChI=1S/C12H13N3O/c1-9-3-5-10(6-4-9)7-12(16)11-8-13-14-15(11)2/h3-6,8H,7H2,1-2H3
InChIKeyGZZXDLIYWNDZCR-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.55
Rot. Bonds3

About 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone

2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone (PubChem CID 114685716) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone
PubChem CID114685716
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone
SMILESCc1ccc(CC(=O)c2cnnn2C)cc1
InChIInChI=1S/C12H13N3O/c1-9-3-5-10(6-4-9)7-12(16)11-8-13-14-15(11)2/h3-6,8H,7H2,1-2H3
InChIKeyGZZXDLIYWNDZCR-UHFFFAOYSA-N
XLogP1.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyltriazol-4-yl)propan-1-one
CID 114685623
2-(4-methyl-1,3-thiazol-2-yl)-1-(3-methyltriazol-4-yl)ethanone
CID 114685745
2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone
CID 115806661
3-methyltriazole-4-carbonyl chloride
CID 119095890
2-(4-methylphenyl)-1-(5-methyl-3-pyridinyl)ethanone
CID 115373939
1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone
CID 114213055
2-(4-chlorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105078035
(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone
CID 115806795
1-(3-methyltriazol-4-yl)dodecan-1-one
CID 115806821
2-(4-methylphenyl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 61078269
3-(diethylamino)-1-(3-methyltriazol-4-yl)propan-1-one
CID 114686003
1-(1-methylindazol-3-yl)-2-(4-methylphenyl)ethanone
CID 103123957

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone (CID 114685716) is 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone is Cc1ccc(CC(=O)c2cnnn2C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone?
The InChIKey is GZZXDLIYWNDZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-3-5-10(6-4-9)7-12(16)11-8-13-14-15(11)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone?
2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone has a molecular weight of 215.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(3-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 114685716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).