Home > Compound List > Compound details
MFCD09051943 molecular structure
click picture or here to close

5-[(4-aminophenyl)methyl]-3-methyl-1,6-dihydro-1,2,4-triazin-6-one

ChemBase ID: 280060
Molecular Formular: C11H12N4O
Molecular Mass: 216.23918
Monoisotopic Mass: 216.10111102
SMILES and InChIs

SMILES:
n1c(c(=O)[nH]nc1C)Cc1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)Cc1nc(C)n[nH]c1=O
InChI:
InChI=1S/C11H12N4O/c1-7-13-10(11(16)15-14-7)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3,(H,15,16)
InChIKey:
ZBEGJARMEJMGFD-UHFFFAOYSA-N

Cite this record

CBID:280060 http://www.chembase.cn/molecule-280060.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4-aminophenyl)methyl]-3-methyl-1,6-dihydro-1,2,4-triazin-6-one
IUPAC Traditional name
5-[(4-aminophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one
Synonyms
5-(4-aminobenzyl)-3-methyl-1,2,4-triazin-6(1H)-one
MDL Number
MFCD09051943
PubChem SID
180665591
PubChem CID
16779446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87097 external link Add to cart Please log in.
Data Source Data ID
PubChem 16779446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.309961  H Acceptors
H Donor LogD (pH = 5.5) 0.07738989 
LogD (pH = 7.4) 0.10036542  Log P 0.101145506 
Molar Refractivity 61.3143 cm3 Polarizability 22.616526 Å3
Polar Surface Area 79.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.254 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle