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1219176-41-6 molecular structure
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2-amino-3-[(2H2)-1H-1,2,4-triazol-1-yl]propanoic acid

ChemBase ID: 178889
Molecular Formular: C5H8N4O2
Molecular Mass: 157.1360289
Monoisotopic Mass: 157.06176041
SMILES and InChIs

SMILES:
n1cn(nc1)CC([15NH2])C(=O)O
Canonical SMILES:
[15NH2]C(C(=O)O)Cn1cncn1
InChI:
InChI=1S/C5H8N4O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1,6H2,(H,10,11)/i6+1
InChIKey:
XVWFTOJHOHJIMQ-PTQBSOBMSA-N

Cite this record

CBID:178889 http://www.chembase.cn/molecule-178889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-[(2H2)-1H-1,2,4-triazol-1-yl]propanoic acid
IUPAC Traditional name
2-amino-3-[(2H2)-1,2,4-triazol-1-yl]propanoic acid
Synonyms
rac α-Amino-1H-1,2,4-triazole-1-propanoic Acid-15N,d2
rac 3-(1,2,4-Triazol-1-yl)-L-alanine-15N,d2
CAS Number
1219176-41-6
PubChem SID
164234799
PubChem CID
46783139

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T767517 external link Add to cart
PubChem 46783139 external link
Data Source Data ID Price
TRC
T767517 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8172294  H Acceptors
H Donor LogD (pH = 5.5) -3.65579 
LogD (pH = 7.4) -3.669384  Log P -3.6556468 
Molar Refractivity 47.9152 cm3 Polarizability 13.967486 Å3
Polar Surface Area 94.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T767517 external link
A labelled metabolite common to all triazole fungicides: free triazole, 1,2,4-triazole (T), and its 2 conjugates: triazolylalanine (TA) and triazolylacetic acid (TAA).

REFERENCES

REFERENCES

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  • • Hrudey, S., et al.: Water Sci. Technol., 20, 55 (1988)
  • • Froese, K., et al.: Water Res., 33, 1355 (1988)
  • • Hengel, M., et al.: J. Agric. Food Chem., 50, 3412 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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