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6086-21-1 molecular structure
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1-methyl-1H-1,2,4-triazole

ChemBase ID: 28681
Molecular Formular: C3H5N3
Molecular Mass: 83.0919
Monoisotopic Mass: 83.04834718
SMILES and InChIs

SMILES:
n1(C)ncnc1
Canonical SMILES:
Cn1cncn1
InChI:
InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3
InChIKey:
MWZDIEIXRBWPLG-UHFFFAOYSA-N

Cite this record

CBID:28681 http://www.chembase.cn/molecule-28681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,2,4-triazole
IUPAC Traditional name
1-methyl-1,2,4-triazole
Synonyms
1-Methyl-1,2,4-triazole
1-Methyl-1H-1,2,4-triazole
1-Methyltriazole
1-methyl-1H-1,2,4-triazole
1-Methyl-1,2,4-triazole
1-甲基-1,2,4-三唑
CAS Number
6086-21-1
EC Number
000-000-0
MDL Number
MFCD01076192
Beilstein Number
106245
PubChem SID
160991988
PubChem CID
22459

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.28567687  LogD (pH = 7.4) -0.28541708 
Log P -0.28541377  Molar Refractivity 34.1355 cm3
Polarizability 8.043647 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale-Yellow Liquid expand Show data source
Melting Point
16 expand Show data source
Boiling Point
177-178°C expand Show data source
177-178°C expand Show data source
Flash Point
81°C(177°F) expand Show data source
Density
1.10 expand Show data source
Refractive Index
1.4705 expand Show data source
Hydrophobicity(logP)
-0.257 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M330779 external link
An azole compound used for binding affinity with various cytochrome P 450 (CYP) proteins.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Schenkman, J., et al.: Pharmacol. Ther., 12, 43 (1981)
  • • Gotoh, O., et al.: J. Biol. Chem., 267, 83 (1981)
  • • Yoshida, Y., et al.: J. Biochem., 122, 1122 (1981)
  • • Hansch, C., et al.: Drug. Metab. Rev., 36, 105 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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