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MFCD06200948 molecular structure
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[1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

ChemBase ID: 40914
Molecular Formular: C10H13N5O2
Molecular Mass: 235.24252
Monoisotopic Mass: 235.10692468
SMILES and InChIs

SMILES:
n1(nnc(c1CO)CO)c1nc(cc(n1)C)C
Canonical SMILES:
OCc1c(CO)nnn1c1nc(C)cc(n1)C
InChI:
InChI=1S/C10H13N5O2/c1-6-3-7(2)12-10(11-6)15-9(5-17)8(4-16)13-14-15/h3,16-17H,4-5H2,1-2H3
InChIKey:
NKGVBMPTQCQDGF-UHFFFAOYSA-N

Cite this record

CBID:40914 http://www.chembase.cn/molecule-40914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol
[1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1H-1,2,3-triazol-5-yl]methanol
IUPAC Traditional name
[1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol
[3-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol
Synonyms
[1-(4,6-Dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol
4,5-Bis(hydroxymethyl)-1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole
[1-(4,6-Dimethyl-2-pyrimidinyl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol
MDL Number
MFCD06200948
PubChem SID
162045677
PubChem CID
2763713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.501572  H Acceptors
H Donor LogD (pH = 5.5) -0.8370231 
LogD (pH = 7.4) -0.8370224  Log P -0.83702207 
Molar Refractivity 61.5571 cm3 Polarizability 22.612188 Å3
Polar Surface Area 96.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172 - 174 °C expand Show data source
172-174°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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