4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one

C11H13N3O2 — CID 3682674

IUPAC4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(C)c2=O)cc1
InChIInChI=1S/C11H13N3O2/c1-8-12-13(2)11(15)14(8)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3
InChIKeyPDKVYNYYUVFFNX-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.89
Rot. Bonds2

About 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one

4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 3682674) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID3682674
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(C)c2=O)cc1
InChIInChI=1S/C11H13N3O2/c1-8-12-13(2)11(15)14(8)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3
InChIKeyPDKVYNYYUVFFNX-UHFFFAOYSA-N
XLogP0.89
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-4,6-dimethylpyrimidin-2-one
CID 612085
1-(4-methoxyphenyl)-4-methyltetrazol-5-one
CID 139194376
1-(4-methoxyphenyl)-4,6-dimethylpyrimidin-2-one;hydrochloride
CID 5337650
2-amino-1-(4-methoxyphenyl)-6-methylpyrimidin-4-one
CID 19754215
4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 23661283
3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one
CID 58589483
1-(4-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 6457804
[1-(4-methoxyphenyl)-5-tri(propan-2-yl)silyloxypyrrol-2-yl]oxy-tri(propan-2-yl)silane
CID 15325863
3-(4-methoxyphenyl)-2-methylbenzo[g]quinazolin-4-one
CID 44725647
4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride
CID 23460909
4-(4-methoxyphenyl)-3-methyl-1,2,4-triazole
CID 13019909
6-(4-methoxyphenyl)-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 715491

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 3682674) is 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one is COc1ccc(-n2c(C)nn(C)c2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is PDKVYNYYUVFFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-12-13(2)11(15)14(8)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 219.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3682674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).