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7343-35-3 molecular structure
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3,5-diethyl-1H-1,2,4-triazole

ChemBase ID: 274827
Molecular Formular: C6H11N3
Molecular Mass: 125.17164
Monoisotopic Mass: 125.09529737
SMILES and InChIs

SMILES:
n1c(n[nH]c1CC)CC
Canonical SMILES:
CCc1[nH]nc(n1)CC
InChI:
InChI=1S/C6H11N3/c1-3-5-7-6(4-2)9-8-5/h3-4H2,1-2H3,(H,7,8,9)
InChIKey:
UGERGYDWQOPISO-UHFFFAOYSA-N

Cite this record

CBID:274827 http://www.chembase.cn/molecule-274827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-diethyl-1H-1,2,4-triazole
IUPAC Traditional name
3,5-diethyl-1H-1,2,4-triazole
Synonyms
3,5-diethyl-1H-1,2,4-triazole
CAS Number
7343-35-3
MDL Number
MFCD14620080
PubChem SID
164330737
PubChem CID
15520387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15520387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.228305  H Acceptors
H Donor LogD (pH = 5.5) 1.6546121 
LogD (pH = 7.4) 1.6553477  Log P 1.6555123 
Molar Refractivity 37.2384 cm3 Polarizability 13.463987 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.315 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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