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868755-54-8 molecular structure
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3-(1H-1,2,4-triazol-1-yl)benzaldehyde

ChemBase ID: 92563
Molecular Formular: C9H7N3O
Molecular Mass: 173.17138
Monoisotopic Mass: 173.05891186
SMILES and InChIs

SMILES:
n1cncn1c1cc(ccc1)C=O
Canonical SMILES:
O=Cc1cccc(c1)n1cncn1
InChI:
InChI=1S/C9H7N3O/c13-5-8-2-1-3-9(4-8)12-7-10-6-11-12/h1-7H
InChIKey:
YGKBHMJLDGOYPI-UHFFFAOYSA-N

Cite this record

CBID:92563 http://www.chembase.cn/molecule-92563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,2,4-triazol-1-yl)benzaldehyde
IUPAC Traditional name
3-(1,2,4-triazol-1-yl)benzaldehyde
Synonyms
3-(1H-1,2,4-triazol-1-yl)benzaldehyde
3-(1H-1,2,4-Triazol-1-yl)benzaldehyde 97%
CAS Number
868755-54-8
MDL Number
MFCD08271896
PubChem SID
162079261
PubChem CID
18525741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0849493  LogD (pH = 7.4) 1.0850458 
Log P 1.085047  Molar Refractivity 50.1778 cm3
Polarizability 18.413748 Å3 Polar Surface Area 47.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114.5-115.5°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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