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

C12H15N3O2 — CID 90979962

IUPAC4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCn2c(C)n[nH]c2=O)cc1
InChIInChI=1S/C12H15N3O2/c1-9-13-14-12(16)15(9)8-7-10-3-5-11(17-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyAOQSBGCSKOZLHZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.13
Rot. Bonds4

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

4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 90979962) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID90979962
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCn2c(C)n[nH]c2=O)cc1
InChIInChI=1S/C12H15N3O2/c1-9-13-14-12(16)15(9)8-7-10-3-5-11(17-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyAOQSBGCSKOZLHZ-UHFFFAOYSA-N
XLogP1.13
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50951092
5-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidin-4-one
CID 66310934
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
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 51236073
3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338069
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
4-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-2H-phthalazin-1-one;hydrochloride
CID 11582098
1-[2-(4-methoxyphenyl)ethyl]-2-methylindole
CID 65444625
3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956526

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 90979962) is 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one is COc1ccc(CCn2c(C)n[nH]c2=O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is AOQSBGCSKOZLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9-13-14-12(16)15(9)8-7-10-3-5-11(17-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 233.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90979962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).