1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone

C12H12FN3O — CID 43671075

IUPAC1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(C)c(F)c2)c1C
InChIInChI=1S/C12H12FN3O/c1-7-4-5-10(6-11(7)13)16-8(2)12(9(3)17)14-15-16/h4-6H,1-3H3
InChIKeyJTZHIUDPTARVNJ-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.23
Rot. Bonds2

About 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone

1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 43671075) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
PubChem CID43671075
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(C)c(F)c2)c1C
InChIInChI=1S/C12H12FN3O/c1-7-4-5-10(6-11(7)13)16-8(2)12(9(3)17)14-15-16/h4-6H,1-3H3
InChIKeyJTZHIUDPTARVNJ-UHFFFAOYSA-N
XLogP2.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
CID 61227471
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246289
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
1-(3-fluoro-4-methylphenyl)-N-(4-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246369
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
1-(3-fluoro-4-methylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 46858085
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone (CID 43671075) is 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc(C)c(F)c2)c1C.
What is the InChIKey of 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is JTZHIUDPTARVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-7-4-5-10(6-11(7)13)16-8(2)12(9(3)17)14-15-16/h4-6H,1-3H3.
What are the key properties of 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone?
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 233.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 43671075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).