Home > Compound List > Compound details
933753-12-9 molecular structure
click picture or here to close

3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid

ChemBase ID: 59287
Molecular Formular: C5H8N4O2
Molecular Mass: 156.14262
Monoisotopic Mass: 156.06472552
SMILES and InChIs

SMILES:
n1c([nH]nc1N)CCC(=O)O
Canonical SMILES:
Nc1nc([nH]n1)CCC(=O)O
InChI:
InChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9)
InChIKey:
AKCLMRLUECNBLP-UHFFFAOYSA-N

Cite this record

CBID:59287 http://www.chembase.cn/molecule-59287.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid
3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid
IUPAC Traditional name
3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid
3-(5-amino-2H-1,2,4-triazol-3-yl)propanoic acid
Synonyms
3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid
3-(3-Amino-1H-1,2,4-triazol-5-yl)propanoic acid
CAS Number
933753-12-9
MDL Number
MFCD00487256
MFCD01140005
PubChem SID
162064050
PubChem CID
25248730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25248730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0283487  H Acceptors
H Donor LogD (pH = 5.5) -2.1335375 
LogD (pH = 7.4) -3.563255  Log P -1.531446 
Molar Refractivity 38.6109 cm3 Polarizability 13.602167 Å3
Polar Surface Area 104.89 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