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56436-29-4 molecular structure
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3-(2-aminoethyl)-1H-1,2,4-triazol-5-amine

ChemBase ID: 310597
Molecular Formular: C4H9N5
Molecular Mass: 127.14776
Monoisotopic Mass: 127.08579531
SMILES and InChIs

SMILES:
n1c([nH]nc1CCN)N
Canonical SMILES:
NCCc1n[nH]c(n1)N
InChI:
InChI=1S/C4H9N5/c5-2-1-3-7-4(6)9-8-3/h1-2,5H2,(H3,6,7,8,9)
InChIKey:
GNNXUWBCKBBJHF-UHFFFAOYSA-N

Cite this record

CBID:310597 http://www.chembase.cn/molecule-310597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-aminoethyl)-1H-1,2,4-triazol-5-amine
IUPAC Traditional name
5-(2-aminoethyl)-2H-1,2,4-triazol-3-amine
Synonyms
3-(2-aminoethyl)-1H-1,2,4-triazol-5-amine
CAS Number
56436-29-4
MDL Number
MFCD00985226

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.8084211  LogD (pH = 7.4) -2.6227837 
Log P -0.89405906  Molar Refractivity 35.7767 cm3
Polarizability 12.556498 Å3 Polar Surface Area 93.61 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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