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135242-93-2 molecular structure
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(1-methyl-1H-1,2,4-triazol-3-yl)methanol

ChemBase ID: 51850
Molecular Formular: C4H7N3O
Molecular Mass: 113.11788
Monoisotopic Mass: 113.05891186
SMILES and InChIs

SMILES:
n1c(nn(c1)C)CO
Canonical SMILES:
OCc1ncn(n1)C
InChI:
InChI=1S/C4H7N3O/c1-7-3-5-4(2-8)6-7/h3,8H,2H2,1H3
InChIKey:
WEDYTSQNYJKOPC-UHFFFAOYSA-N

Cite this record

CBID:51850 http://www.chembase.cn/molecule-51850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-1H-1,2,4-triazol-3-yl)methanol
IUPAC Traditional name
(1-methyl-1,2,4-triazol-3-yl)methanol
Synonyms
(1-Methyl-1H-[1,2,4]triazol-3-yl)methanol
(1-Methyl-1H-1,2,4-triazol-3-yl)methanol
(1-Methyl-1H-[1,2,4]triazol-3-yl)-Methanol
CAS Number
135242-93-2
MDL Number
MFCD16710296
PubChem SID
162056613
PubChem CID
10351670

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.421109  H Acceptors
H Donor LogD (pH = 5.5) -0.6471854 
LogD (pH = 7.4) -0.6471567  Log P -0.64715594 
Molar Refractivity 40.4621 cm3 Polarizability 10.545067 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72 - 75 °C expand Show data source
72-75°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
95+% expand Show data source
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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