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16778-70-4 molecular structure
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1-ethyl-1H-1,2,4-triazole

ChemBase ID: 798696
Molecular Formular: C4H7N3
Molecular Mass: 97.11848
Monoisotopic Mass: 97.06399724
SMILES and InChIs

SMILES:
n1(ncnc1)CC
Canonical SMILES:
CCn1cncn1
InChI:
InChI=1S/C4H7N3/c1-2-7-4-5-3-6-7/h3-4H,2H2,1H3
InChIKey:
FEOIYPLRWRCSMS-UHFFFAOYSA-N

Cite this record

CBID:798696 http://www.chembase.cn/molecule-798696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-1H-1,2,4-triazole
IUPAC Traditional name
1-ethyl-1,2,4-triazole
Synonyms
1-ethyl-1,2,4-triazole
CAS Number
16778-70-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12002 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12002 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.07114774  LogD (pH = 7.4) 0.07139108 
Log P 0.07139419  Molar Refractivity 38.8841 cm3
Polarizability 9.871594 Å3 Polar Surface Area 30.71 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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