| CAS Number | 1361116-16-6 |
| Catalog Number | AG01BUBY(AGN-PC-0WC8LI) |
| Chemical Name | 4-methyl-3-(pyrrolidin-3-yl)-4H-1,2,4-triazole dihydrochloride |
| IUPAC Name | 4-methyl-3-pyrrolidin-3-yl-1,2,4-triazole;dihydrochloride |
| InChI | InChI=1S/C7H12N4.2ClH/c1-11-5-9-10-7(11)6-2-3-8-4-6;;/h5-6,8H,2-4H2,1H3;2*1H |
| InChI Key | BWIFZFGGCXONMJ-UHFFFAOYSA-N |
| MDL Number | MFCD21606130 |
| Molecular Formula | C7H14Cl2N4 |
| Molecular Weight | 225.1189 |
| SMILES | Cl.Cl.CN1C(C2CNCC2)=NN=C1 |
| Synonyms | 1361116-16-6,
4-Methyl-3-(pyrrolidin-3-yl)-4H-1,2,4-triazole dihydrochloride,
AKOS027448316,
Z2798585355,
4-methyl-3-(pyrrolidin-3-yl)-1,2,4-triazole dihydrochloride,
4-Methyl-3-pyrrolidin-3-yl-4H-[1,2,4]triazole dihydrochloride,
|
| Complexity | 138 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.117g/mol |
| Monoisotopic Mass | 224.06g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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