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959960-46-4 molecular structure
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1H-1,2,3-triazole-1-carbaldehyde

ChemBase ID: 806185
Molecular Formular: C3H3N3O
Molecular Mass: 97.07542
Monoisotopic Mass: 97.02761173
SMILES and InChIs

SMILES:
n1(nncc1)C=O
Canonical SMILES:
O=Cn1ccnn1
InChI:
InChI=1S/C3H3N3O/c7-3-6-2-1-4-5-6/h1-3H
InChIKey:
NLSKERUUJZQBRI-UHFFFAOYSA-N

Cite this record

CBID:806185 http://www.chembase.cn/molecule-806185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,2,3-triazole-1-carbaldehyde
IUPAC Traditional name
1,2,3-triazole-1-carbaldehyde
Synonyms
TRIAZOLAL
CAS Number
959960-46-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23552 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23552 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) -0.83233607  LogD (pH = 7.4) -0.83233565 
Log P -0.83233565  Molar Refractivity 22.8822 cm3
Polarizability 8.271288 Å3 Polar Surface Area 47.78 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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