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

C11H13N3O2 — CID 50968338

IUPAC4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C11H13N3O2/c1-7-6-9(16-3)4-5-10(7)14-8(2)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyBCHAKNKASHIIDK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.19
Rot. Bonds2

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

4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 50968338) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID50968338
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C11H13N3O2/c1-7-6-9(16-3)4-5-10(7)14-8(2)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyBCHAKNKASHIIDK-UHFFFAOYSA-N
XLogP1.19
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 50983435
8-methoxy-6-phenyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1,5-dione
CID 57261541
1-(4-methoxy-2-methylphenyl)imidazolidin-2-one
CID 115370632
1-(4-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 25155815
4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62871359
7-(4-methoxy-2-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115947921
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
ethane;1-(4-methoxy-2-methylphenyl)-2-methylimidazo[4,5-c]pyridine
CID 144949974
7-methoxy-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 105432579
1-(4-methoxy-2-methylphenyl)-2H-tetrazole-5-thione
CID 62872818
methyl 5-amino-2-ethyl-1-(4-methoxy-2-methylphenyl)imidazole-4-carboxylate
CID 103545394

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 50968338) is 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(C)n[nH]c2=O)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is BCHAKNKASHIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7-6-9(16-3)4-5-10(7)14-8(2)12-13-11(14)15/h4-6H,1-3H3,(H,13,15).
What are the key properties of 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 219.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50968338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).