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461-89-2 molecular structure
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1,2,4-triazine-3,5-diol

ChemBase ID: 294372
Molecular Formular: C3H3N3O2
Molecular Mass: 113.07482
Monoisotopic Mass: 113.02252635
SMILES and InChIs

SMILES:
Oc1cnnc(O)n1
Canonical SMILES:
Oc1cnnc(n1)O
InChI:
InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
InChIKey:
SSPYSWLZOPCOLO-UHFFFAOYSA-N

Cite this record

CBID:294372 http://www.chembase.cn/molecule-294372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-triazine-3,5-diol
IUPAC Traditional name
1,2,4-triazine-3,5-diol
Synonyms
1,2,4-Triazine-3,5(2H,4H)-dione
CAS Number
461-89-2
MDL Number
MFCD00006456
PubChem SID
180679903
PubChem CID
68037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD8432 Please log in.
Data Source Data ID
PubChem 68037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.610354  H Acceptors
H Donor LogD (pH = 5.5) -0.2639553 
LogD (pH = 7.4) -0.26655972  Log P -0.2639216 
Molar Refractivity 26.8069 cm3 Polarizability 9.07837 Å3
Polar Surface Area 79.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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