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162103724 molecular structure
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5-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole

ChemBase ID: 71624
Molecular Formular: C4H4N6
Molecular Mass: 136.11476
Monoisotopic Mass: 136.04974416
SMILES and InChIs

SMILES:
n1(c2ncn[nH]2)cnnc1
Canonical SMILES:
n1cnc([nH]1)n1cnnc1
InChI:
InChI=1S/C4H4N6/c1-5-4(9-6-1)10-2-7-8-3-10/h1-3H,(H,5,6,9)
InChIKey:
LUSKRWPZZNTOPG-UHFFFAOYSA-N

Cite this record

CBID:71624 http://www.chembase.cn/molecule-71624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole
IUPAC Traditional name
3-(1,2,4-triazol-4-yl)-2H-1,2,4-triazole
Synonyms
2H-3,4'-Bi-1,2,4-triazole
PubChem SID
162103724
PubChem CID
1240137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077245 external link Add to cart Please log in.
Data Source Data ID
PubChem 1240137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.068352  H Acceptors
H Donor LogD (pH = 5.5) -1.6321803 
LogD (pH = 7.4) -1.6329118  Log P -1.632 
Molar Refractivity 46.5574 cm3 Polarizability 11.907112 Å3
Polar Surface Area 72.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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