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MFCD17480441 molecular structure
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5-(2-aminoethyl)-4-methyl-4H-1,2,4-triazole-3-thiol hydrochloride

ChemBase ID: 270648
Molecular Formular: C5H11ClN4S
Molecular Mass: 194.68564
Monoisotopic Mass: 194.03929505
SMILES and InChIs

SMILES:
n1(c(nnc1CCN)S)C.Cl
Canonical SMILES:
Cn1c(CCN)nnc1S.Cl
InChI:
InChI=1S/C5H10N4S.ClH/c1-9-4(2-3-6)7-8-5(9)10;/h2-3,6H2,1H3,(H,8,10);1H
InChIKey:
HNUDVBPDYVNKOE-UHFFFAOYSA-N

Cite this record

CBID:270648 http://www.chembase.cn/molecule-270648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-aminoethyl)-4-methyl-4H-1,2,4-triazole-3-thiol hydrochloride
IUPAC Traditional name
5-(2-aminoethyl)-4-methyl-1,2,4-triazole-3-thiol hydrochloride
Synonyms
5-(2-aminoethyl)-4-methyl-4H-1,2,4-triazole-3-thiol hydrochloride
MDL Number
MFCD17480441
PubChem SID
164326558
PubChem CID
50988492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69659 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6678166  H Acceptors
H Donor LogD (pH = 5.5) -2.9990904 
LogD (pH = 7.4) -1.3779479  Log P -1.0067508 
Molar Refractivity 44.1086 cm3 Polarizability 16.23838 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
269 - 271°C expand Show data source
Hydrophobicity(logP)
-1.045 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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