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23947-13-9 molecular structure
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methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate

ChemBase ID: 40915
Molecular Formular: C10H11N5O2
Molecular Mass: 233.22664
Monoisotopic Mass: 233.09127462
SMILES and InChIs

SMILES:
n1(nnc(c1)C(=O)OC)c1nc(cc(n1)C)C
Canonical SMILES:
COC(=O)c1nnn(c1)c1nc(C)cc(n1)C
InChI:
InChI=1S/C10H11N5O2/c1-6-4-7(2)12-10(11-6)15-5-8(13-14-15)9(16)17-3/h4-5H,1-3H3
InChIKey:
YPZMDXXWLAHBPI-UHFFFAOYSA-N

Cite this record

CBID:40915 http://www.chembase.cn/molecule-40915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate
IUPAC Traditional name
methyl 1-(4,6-dimethylpyrimidin-2-yl)-1,2,3-triazole-4-carboxylate
Synonyms
1-(4,6-Dimethylpyrimidin-2-yl)-4-(methoxycarbonyl)-1H-1,2,3-triazole
4,6-Dimethyl-2-[(4-methoxycarbonyl)-1H-1,2,3-triazol-1-yl]pyrimidine
Methyl 1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4-carboxylate
Methyl 1-(4,6-dimethyl-2-pyrimidinyl)-1H-1,2,3-triazole-4-carboxylate
CAS Number
23947-13-9
MDL Number
MFCD00838109
PubChem SID
162045678
PubChem CID
2763714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.88553053  LogD (pH = 7.4) 0.8855318 
Log P 0.8855318  Molar Refractivity 60.2233 cm3
Polarizability 22.138248 Å3 Polar Surface Area 82.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184 - 186 °C expand Show data source
184-186°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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