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83160-78-5 molecular structure
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3-(aminomethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 306398
Molecular Formular: C3H6N4O
Molecular Mass: 114.10594
Monoisotopic Mass: 114.05416083
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]nc1CN
Canonical SMILES:
NCc1n[nH]c(=O)[nH]1
InChI:
InChI=1S/C3H6N4O/c4-1-2-5-3(8)7-6-2/h1,4H2,(H2,5,6,7,8)
InChIKey:
OSAGTWDZBBHEAO-UHFFFAOYSA-N

Cite this record

CBID:306398 http://www.chembase.cn/molecule-306398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
5-(aminomethyl)-2,4-dihydro-1,2,4-triazol-3-one
Synonyms
5-(aminomethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
5-Aminomethyl-2,4-dihydro-[1,2,4]triazol-3-one
CAS Number
83160-78-5
MDL Number
MFCD20502413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9860964  Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -3.022867 
LogD (pH = 7.4) -2.4706736  Log P -2.4759152 
Molar Refractivity 26.5253 cm3 Polarizability 10.229184 Å3
Polar Surface Area 79.51 Å2

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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