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31708-25-5 molecular structure
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1H-1,2,4-triazole-3-carbaldehyde

ChemBase ID: 815568
Molecular Formular: C3H3N3O
Molecular Mass: 97.07542
Monoisotopic Mass: 97.02761173
SMILES and InChIs

SMILES:
[nH]1nc(nc1)C=O
Canonical SMILES:
O=Cc1n[nH]cn1
InChI:
InChI=1S/C3H3N3O/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6)
InChIKey:
RFMOYZFGGVGWRW-UHFFFAOYSA-N

Cite this record

CBID:815568 http://www.chembase.cn/molecule-815568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,2,4-triazole-3-carbaldehyde
IUPAC Traditional name
1H-1,2,4-triazole-3-carbaldehyde
Synonyms
1H-1,2,4-triazole-3-carbaldehyde
CAS Number
31708-25-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37899 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37899 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.246387  H Acceptors
H Donor LogD (pH = 5.5) 0.40041596 
LogD (pH = 7.4) 0.34449735  Log P 0.40118474 
Molar Refractivity 25.1512 cm3 Polarizability 8.273776 Å3
Polar Surface Area 58.64 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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