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MFCD17480394 molecular structure
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bis[2-(1H-1,2,4-triazol-1-yl)ethyl]amine

ChemBase ID: 270456
Molecular Formular: C8H13N7
Molecular Mass: 207.23572
Monoisotopic Mass: 207.12324345
SMILES and InChIs

SMILES:
n1cnn(c1)CCNCCn1ncnc1
Canonical SMILES:
N(CCn1ncnc1)CCn1ncnc1
InChI:
InChI=1S/C8H13N7/c1(3-14-7-10-5-12-14)9-2-4-15-8-11-6-13-15/h5-9H,1-4H2
InChIKey:
OHXUXLWPMWKQEK-UHFFFAOYSA-N

Cite this record

CBID:270456 http://www.chembase.cn/molecule-270456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[2-(1H-1,2,4-triazol-1-yl)ethyl]amine
IUPAC Traditional name
bis[2-(1,2,4-triazol-1-yl)ethyl]amine
Synonyms
bis[2-(1H-1,2,4-triazol-1-yl)ethyl]amine
MDL Number
MFCD17480394
PubChem SID
164326366
PubChem CID
50987387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69353 external link Add to cart Please log in.
Data Source Data ID
PubChem 50987387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.146677  LogD (pH = 7.4) -2.677319 
Log P -1.1067559  Molar Refractivity 79.0264 cm3
Polarizability 20.559 Å3 Polar Surface Area 73.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.625 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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