1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate

C7H11N3O2CAS 41864-24-8169.18 g/mol

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Properties

Molecular formula
C7H11N3O2
Molar mass
169.18 g/mol
Exact mass
169.0851 Da
logP
1.06Crippen estimate
Polar surface area
57.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
41864-24-8
SMILES
CC(C)(C)OC(=O)n1cncn1
InChIKey
XWUFRDJEUOAMNW-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3

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Names and synonyms

3 names
  • 1H-1,2,4-Triazole-1-carboxylic acid, 1,1-dimethylethyl ester
  • 1-Boc-1H-1,2,4-triazole
  • 1-tert-Butoxycarbonyl-1,2,4-triazole

Work with 1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(tert-Butoxycarbonyl)imidazole49761-82-251 % similar 1-Boc-4-bromopyrazole1150271-23-050 % similar Bis(1H-1,2,4-triazol-1-yl)methanone41864-22-647 % similar N-T-Boc-pyrrole5176-27-246 % similar 1-Boc-pyrazole-4-boronic acid pinacol ester552846-17-044 % similar 1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate129488-10-437 % similar 1-Boc-6-amino-indazole219503-81-837 % similar 1-Boc-indole75400-67-836 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Dimethoxymethyl)pyrimidin-2-amine165807-05-6 2-Amino-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester177760-04-2 Ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate31037-02-2 1-Methyl-L-histidine332-80-9 3-Methylhistidine368-16-1 5-Amino-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester61982-18-1

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