4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

C21H23N3O4 — CID 142049936

IUPAC4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1COc1cc(C)c(C(C)=O)cc1C
InChIInChI=1S/C21H23N3O4/c1-13-11-19(14(2)10-17(13)15(3)25)28-12-16-8-6-7-9-18(16)24-20(27-5)22-23(4)21(24)26/h6-11H,12H2,1-5H3
InChIKeyHRPSYWWVOHHALY-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.98
Rot. Bonds6

About 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 142049936) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID142049936
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccccc1COc1cc(C)c(C(C)=O)cc1C
InChIInChI=1S/C21H23N3O4/c1-13-11-19(14(2)10-17(13)15(3)25)28-12-16-8-6-7-9-18(16)24-20(27-5)22-23(4)21(24)26/h6-11H,12H2,1-5H3
InChIKeyHRPSYWWVOHHALY-UHFFFAOYSA-N
XLogP2.98
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

ethane;5-methoxy-2-methyl-4-[2-[(4-methyl-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 91320827
4-[2-(aminomethyl)phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 23527602
1-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]ethanone
CID 118967399
4-[2-[(4-chloro-1-phenylpyrazol-3-yl)oxymethyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 21027882
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
5-methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethylsulfonyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 173020034
methyl (1Z,2E)-2-(4-fluorophenyl)-2-methoxyimino-N-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]ethanimidate
CID 10928374
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367390
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 21027875
2,5-dimethyl-4-[2-[(1-phenyl-1,2,4-triazol-3-yl)oxymethyl]phenyl]-1,2,4-triazol-3-one;ethane
CID 91506737

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (CID 142049936) is 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1ccccc1COc1cc(C)c(C(C)=O)cc1C.
What is the InChIKey of 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is HRPSYWWVOHHALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-11-19(14(2)10-17(13)15(3)25)28-12-16-8-6-7-9-18(16)24-20(27-5)22-23(4)21(24)26/h6-11H,12H2,1-5H3.
What are the key properties of 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 381.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]phenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 142049936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).