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15150-71-7 molecular structure
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5-benzyl-3-methyl-1,6-dihydro-1,2,4-triazin-6-one

ChemBase ID: 253505
Molecular Formular: C11H11N3O
Molecular Mass: 201.22454
Monoisotopic Mass: 201.09021199
SMILES and InChIs

SMILES:
n1c(c(=O)[nH]nc1C)Cc1ccccc1
Canonical SMILES:
Cc1n[nH]c(=O)c(n1)Cc1ccccc1
InChI:
InChI=1S/C11H11N3O/c1-8-12-10(11(15)14-13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKey:
JNRCHQUYELLAOH-UHFFFAOYSA-N

Cite this record

CBID:253505 http://www.chembase.cn/molecule-253505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-benzyl-3-methyl-1,6-dihydro-1,2,4-triazin-6-one
IUPAC Traditional name
5-benzyl-3-methyl-1H-1,2,4-triazin-6-one
Synonyms
5-benzyl-3-methyl-1,2,4-triazin-6(1H)-one
CAS Number
15150-71-7
MDL Number
MFCD09040551
PubChem SID
164309415
PubChem CID
15149738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-27223 external link Add to cart Please log in.
Data Source Data ID
PubChem 15149738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.30996  H Acceptors
H Donor LogD (pH = 5.5) 0.9300655 
LogD (pH = 7.4) 0.9295984  Log P 0.9300715 
Molar Refractivity 56.6139 cm3 Polarizability 21.468582 Å3
Polar Surface Area 53.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.563 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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