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Home > Other Heterocycles > 1354952-10-5
1354952-10-5 | 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-6-azaspiro[2.5]octane dihydrochloride
CAS No: 1354952-10-5 Catalog No: AG01AKZQ MDL No:MFCD20501918
Product Description
Catalog Number:
AG01AKZQ
Chemical Name:
1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-6-azaspiro[2.5]octane dihydrochloride
CAS Number:
1354952-10-5
Molecular Formula:
C14H24Cl2N4
Molecular Weight:
319.2732
MDL Number:
MFCD20501918
IUPAC Name:
3-(6-azaspiro[2.5]octan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride
InChI:
InChI=1S/C14H22N4.2ClH/c1-2-4-12-16-17-13(18(12)9-3-1)11-10-14(11)5-7-15-8-6-14;;/h11,15H,1-10H2;2*1H
InChI Key:
MCGNUNFOBFPHSM-UHFFFAOYSA-N
SMILES:
N1CCC2(CC1)CC2c1nnc2n1CCCCC2.Cl.Cl
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.138g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
319.274g/mol
Monoisotopic Mass:
318.138g/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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