3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one

C13H12N4O2 — CID 50983276

IUPAC3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2c(-c3coc(C)n3)n[nH]c2=O)c1
InChIInChI=1S/C13H12N4O2/c1-8-4-3-5-10(6-8)17-12(15-16-13(17)18)11-7-19-9(2)14-11/h3-7H,1-2H3,(H,16,18)
InChIKeyHBCREQXWMGEVLX-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.83
Rot. Bonds2

About 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one

3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 50983276) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID50983276
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2c(-c3coc(C)n3)n[nH]c2=O)c1
InChIInChI=1S/C13H12N4O2/c1-8-4-3-5-10(6-8)17-12(15-16-13(17)18)11-7-19-9(2)14-11/h3-7H,1-2H3,(H,16,18)
InChIKeyHBCREQXWMGEVLX-UHFFFAOYSA-N
XLogP1.83
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 81481900
4-(3-methylphenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
CID 81488298
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 143589751
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81479889
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 11280919
4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 10776531
2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 92505236
4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50951092
3-(5-bromofuran-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843824
4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50968926
3-(3-methylphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82472009

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one (CID 50983276) is 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1cccc(-n2c(-c3coc(C)n3)n[nH]c2=O)c1.
What is the InChIKey of 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is HBCREQXWMGEVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-4-3-5-10(6-8)17-12(15-16-13(17)18)11-7-19-9(2)14-11/h3-7H,1-2H3,(H,16,18).
What are the key properties of 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 256.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-oxazol-4-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50983276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).