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423165-08-6 | 3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane 4-methylbenzenesulfonate
CAS No: 423165-08-6 Catalog No: AG0072Q3 MDL No:
Product Description
Catalog Number:
AG0072Q3
Chemical Name:
3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane 4-methylbenzenesulfonate
CAS Number:
423165-08-6
Molecular Formula:
C20H30N4O3S
Molecular Weight:
406.5422
IUPAC Name:
4-methylbenzenesulfonic acid;3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
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)
InChI Key:
BVRVOZLPVSXSLY-UHFFFAOYSA-N
SMILES:
Cc1nnc(n1C1CC2CCC(C1)N2)C(C)C.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
406.204g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
406.545g/mol
Monoisotopic Mass:
406.204g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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