Methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate - CAS 885949-78-0
Catalog: |
BB051491 |
Product Name: |
Methyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate |
CAS: |
885949-78-0 |
Synonyms: |
1H-1,2,4-Triazole-1-acetic acid, α,α-dimethyl-, methyl ester; 2-Methyl-2-[1,2,4]triazol-1-yl-propionic acid methyl ester; methyl 2-methyl-2-(1,2,4-triazolyl)propanoate |
IUPAC Name: | methyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate |
Molecular Weight: | 169.18 |
Molecular Formula: | C7H11N3O2 |
Canonical SMILES: | CC(C)(C(=O)OC)N1C=NC=N1 |
InChI: | InChI=1S/C7H11N3O2/c1-7(2,6(11)12-3)10-5-8-4-9-10/h4-5H,1-3H3 |
InChI Key: | KCMRGLWXNLKKJT-UHFFFAOYSA-N |
Boiling Point: | 274.2±42.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.2±0.1 g/cm3 |
Complexity: | 182 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 169.085126602 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 169.085126602 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 57 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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