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453557-49-8 molecular structure
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2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrole-3-carbaldehyde

ChemBase ID: 41678
Molecular Formular: C9H10N4O
Molecular Mass: 190.2019
Monoisotopic Mass: 190.08546096
SMILES and InChIs

SMILES:
n1(n2cnnc2)c(cc(c1C)C=O)C
Canonical SMILES:
O=Cc1cc(n(c1C)n1cnnc1)C
InChI:
InChI=1S/C9H10N4O/c1-7-3-9(4-14)8(2)13(7)12-5-10-11-6-12/h3-6H,1-2H3
InChIKey:
PXZWZLYLNTZEBR-UHFFFAOYSA-N

Cite this record

CBID:41678 http://www.chembase.cn/molecule-41678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrole-3-carbaldehyde
Synonyms
2,5-Dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrole-3-carbaldehyde
CAS Number
453557-49-8
MDL Number
MFCD02187166
PubChem SID
162046441
PubChem CID
2764065

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.83835447  LogD (pH = 7.4) -0.83832896 
Log P -0.8383286  Molar Refractivity 58.1506 cm3
Polarizability 19.00493 Å3 Polar Surface Area 52.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230 °C expand Show data source
230°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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