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744994-00-1 molecular structure
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2-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine

ChemBase ID: 24954
Molecular Formular: C5H10N4
Molecular Mass: 126.1597
Monoisotopic Mass: 126.09054634
SMILES and InChIs

SMILES:
n1(c(nnc1)CCN)C
Canonical SMILES:
Cn1cnnc1CCN
InChI:
InChI=1S/C5H10N4/c1-9-4-7-8-5(9)2-3-6/h4H,2-3,6H2,1H3
InChIKey:
OUROGIJRFJQLAW-UHFFFAOYSA-N

Cite this record

CBID:24954 http://www.chembase.cn/molecule-24954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
IUPAC Traditional name
2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
Synonyms
2-(4-Methyl-4H-1,2,4-triazol-3-yl)ethanamine
CAS Number
744994-00-1
MDL Number
MFCD09261489
PubChem SID
160988261
PubChem CID
16767398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16767398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.439931  LogD (pH = 7.4) -3.5474436 
Log P -1.4460522  Molar Refractivity 36.6255 cm3
Polarizability 13.166718 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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