4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

C19H21N3O2 — CID 3309492

IUPAC4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(CCOc2ccccc2)c1=O
InChIInChI=1S/C19H21N3O2/c1-14-8-7-9-15(2)18(14)22-16(3)20-21(19(22)23)12-13-24-17-10-5-4-6-11-17/h4-11H,12-13H2,1-3H3
InChIKeyKVULSNKAPUEUMR-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.04
Rot. Bonds5

About 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 3309492) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID3309492
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(CCOc2ccccc2)c1=O
InChIInChI=1S/C19H21N3O2/c1-14-8-7-9-15(2)18(14)22-16(3)20-21(19(22)23)12-13-24-17-10-5-4-6-11-17/h4-11H,12-13H2,1-3H3
InChIKeyKVULSNKAPUEUMR-UHFFFAOYSA-N
XLogP3.04
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682675
4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705004
4-(3-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3740925
2-(cyclopropylmethyl)-5-methyl-4-(4-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 4302383
4-(4-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3254622
4-(2,6-difluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3708439
4-(3-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3763859
4-(2-Fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
CID 3849116
5-Methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one
CID 3380665
4-[4-(benzyloxy)phenyl]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3418247
2-benzyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-1-one
CID 17756988
2-[(4-methoxyphenyl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-1-one
CID 17756989

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 3309492) is 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is Cc1cccc(C)c1-n1c(C)nn(CCOc2ccccc2)c1=O.
What is the InChIKey of 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is KVULSNKAPUEUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14-8-7-9-15(2)18(14)22-16(3)20-21(19(22)23)12-13-24-17-10-5-4-6-11-17/h4-11H,12-13H2,1-3H3.
What are the key properties of 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 323.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3309492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).