4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one

C15H16N4O3 — CID 50951092

IUPAC4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCn2c(-c3coc(C)n3)n[nH]c2=O)cc1
InChIInChI=1S/C15H16N4O3/c1-10-16-13(9-22-10)14-17-18-15(20)19(14)8-7-11-3-5-12(21-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,20)
InChIKeyKJZTXMYUJSVFIZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.79
Rot. Bonds5

About 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one

4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50951092) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID50951092
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCn2c(-c3coc(C)n3)n[nH]c2=O)cc1
InChIInChI=1S/C15H16N4O3/c1-10-16-13(9-22-10)14-17-18-15(20)19(14)8-7-11-3-5-12(21-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,20)
InChIKeyKJZTXMYUJSVFIZ-UHFFFAOYSA-N
XLogP1.79
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50980637
3-amino-4-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64572165
3-[2-(4-methoxyphenyl)ethyl]-2-oxo-1H-imidazole-4-carboxylic acid
CID 82485418
5-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidin-4-one
CID 66310934
[5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate
CID 142728961
3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338069
4-[2-(4-methoxyphenyl)ethyl]morpholine-2,6-dione
CID 55237705
2-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]chromeno[2,3-d]pyrimidine-4,5-dione
CID 666565
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856356
N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445854
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one (CID 50951092) is 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one is COc1ccc(CCn2c(-c3coc(C)n3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is KJZTXMYUJSVFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-10-16-13(9-22-10)14-17-18-15(20)19(14)8-7-11-3-5-12(21-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,18,20).
What are the key properties of 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one?
4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 300.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50951092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).