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473-96-1 molecular structure
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4H-1,2,4-triazole-3,4,5-triamine

ChemBase ID: 41108
Molecular Formular: C2H6N6
Molecular Mass: 114.10924
Monoisotopic Mass: 114.06539422
SMILES and InChIs

SMILES:
n1(c(nnc1N)N)N
Canonical SMILES:
Nc1nnc(n1N)N
InChI:
InChI=1S/C2H6N6/c3-1-6-7-2(4)8(1)5/h5H2,(H2,3,6)(H2,4,7)
InChIKey:
JJGGIYYGVKGMQZ-UHFFFAOYSA-N

Cite this record

CBID:41108 http://www.chembase.cn/molecule-41108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4H-1,2,4-triazole-3,4,5-triamine
IUPAC Traditional name
1,2,4-triazole-3,4,5-triamine
Synonyms
4H-1,2,4-Triazole-3,4,5-triamine
CAS Number
473-96-1
MDL Number
MFCD00628183
PubChem SID
162045871
PubChem CID
96540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3630168  LogD (pH = 7.4) -2.360657 
Log P -2.3606267  Molar Refractivity 33.4712 cm3
Polarizability 9.816586 Å3 Polar Surface Area 108.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
269 - 271 °C expand Show data source
269-271°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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