Home > Compound List > Compound details
660412-53-3 molecular structure
click picture or here to close

3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 24599
Molecular Formular: C4H8N4O
Molecular Mass: 128.13252
Monoisotopic Mass: 128.0698109
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]nc1CNC
Canonical SMILES:
CNCc1n[nH]c(=O)[nH]1
InChI:
InChI=1S/C4H8N4O/c1-5-2-3-6-4(9)8-7-3/h5H,2H2,1H3,(H2,6,7,8,9)
InChIKey:
CGGFZXBCOXWUMI-UHFFFAOYSA-N

Cite this record

CBID:24599 http://www.chembase.cn/molecule-24599.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
5-[(methylamino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
Synonyms
5-[(Methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CAS Number
660412-53-3
MDL Number
MFCD07801010
MFCD20502416
PubChem SID
160987906
PubChem CID
5200355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5200355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.70079  H Acceptors
H Donor LogD (pH = 5.5) -3.2772326 
LogD (pH = 7.4) -1.6476619  Log P -1.4402492 
Molar Refractivity 31.2999 cm3 Polarizability 12.043969 Å3
Polar Surface Area 65.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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