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41498-10-6 molecular structure
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4-(1H-1,2,3-triazol-1-yl)benzaldehyde

ChemBase ID: 78863
Molecular Formular: C9H7N3O
Molecular Mass: 173.17138
Monoisotopic Mass: 173.05891186
SMILES and InChIs

SMILES:
n1(c2ccc(cc2)C=O)ccnn1
Canonical SMILES:
O=Cc1ccc(cc1)n1ccnn1
InChI:
InChI=1S/C9H7N3O/c13-7-8-1-3-9(4-2-8)12-6-5-10-11-12/h1-7H
InChIKey:
CUKGVKDSSJVBFD-UHFFFAOYSA-N

Cite this record

CBID:78863 http://www.chembase.cn/molecule-78863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-1,2,3-triazol-1-yl)benzaldehyde
IUPAC Traditional name
4-(1,2,3-triazol-1-yl)benzaldehyde
Synonyms
4-(1H-1,2,3-Triazol-1-yl)benzaldehyde
CAS Number
41498-10-6
MDL Number
MFCD07783843
PubChem SID
162043626
PubChem CID
10844943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 10844943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3906862  LogD (pH = 7.4) 1.3906908 
Log P 1.3906908  Molar Refractivity 49.3607 cm3
Polarizability 18.418428 Å3 Polar Surface Area 47.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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