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7728-75-8 molecular structure
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2-(4H-1,2,4-triazol-3-yl)ethan-1-amine

ChemBase ID: 803249
Molecular Formular: C4H8N4
Molecular Mass: 112.13312
Monoisotopic Mass: 112.07489628
SMILES and InChIs

SMILES:
C(Cc1nnc[nH]1)N
Canonical SMILES:
NCCc1nnc[nH]1
InChI:
InChI=1S/C4H8N4/c5-2-1-4-6-3-7-8-4/h3H,1-2,5H2,(H,6,7,8)
InChIKey:
GQJKIUVXXQXJFO-UHFFFAOYSA-N

Cite this record

CBID:803249 http://www.chembase.cn/molecule-803249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4H-1,2,4-triazol-3-yl)ethan-1-amine
2-(1H-1,2,4-triazol-5-yl)ethan-1-amine
IUPAC Traditional name
2-(4H-1,2,4-triazol-3-yl)ethanamine
2-(2H-1,2,4-triazol-3-yl)ethanamine
Synonyms
2-(4H-1,2,4-TRIAZOL-3-YL)ETHANAMINE
2-(2H-[1,2,4]TRIAZOL-3-YL)-ETHYLAMINE
CAS Number
7728-75-8

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.641307  H Acceptors
H Donor LogD (pH = 5.5) -3.9619277 
LogD (pH = 7.4) -3.045423  Log P -2.005115 
Molar Refractivity 31.4193 cm3 Polarizability 11.401893 Å3
Polar Surface Area 67.59 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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