423165-08-6
3-(3-ISOPROPYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE-P-TOLUENESULFONATE
Name
3-(3-ISOPROPYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE-P-TOLUENESULFONATE
Formula
C13 H22 N4 . C7 H8 O3 S
MolWeight
406.548
1Identification
【Name】
3-(3-ISOPROPYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE-P-TOLUENESULFONATE
【CAS】
【MDL】
MFCD16876380
【English Synonyms】
【Formula】
C13 H22 N4 . C7 H8 O3 S
【MolWeight】
406.548
【Inchi】
InChI=1S/C13H22N4.C7H8O3S/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10;1-6-2-4-7(5-3-6)11(8,9)10/h8,10-12,14H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10)/t10-,11+,12?;
【InChIKey】
InChIKey=BVRVOZLPVSXSLY-ZLURZNERSA-N
【SMILES】
Cc1ccc(cc1)S(=O)(=O)O.Cc1nnc(n1C2C[C@@H]3CC[C@H](C2)N3)C(C)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-(3-ISOPROPYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE-P-TOLUENESULFONATE.cml
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