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Home > Other Heterocycles > 1955556-72-5
1955556-72-5 | 3-[(1-PHENYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL]-8-AZABICYCLO[3.2.1]OCTANE+
CAS No: 1955556-72-5 Catalog No: AG01AT19 MDL No:MFCD26793138
Product Description
Catalog Number:
AG01AT19
Chemical Name:
3-[(1-PHENYL-1H-1,2,3,4-TETRAZOL-5-YL)SULFANYL]-8-AZABICYCLO[3.2.1]OCTANE+
CAS Number:
1955556-72-5
Molecular Formula:
C14H18ClN5S
Molecular Weight:
323.8442
MDL Number:
MFCD26793138
IUPAC Name:
3-(1-phenyltetrazol-5-yl)sulfanyl-8-azabicyclo[3.2.1]octane;hydrochloride
InChI:
InChI=1S/C14H17N5S.ClH/c1-2-4-12(5-3-1)19-14(16-17-18-19)20-13-8-10-6-7-11(9-13)15-10;/h1-5,10-11,13,15H,6-9H2;1H
InChI Key:
LBYYJYBIVXCKDF-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)n1nnnc1SC1CC2CCC(C1)N2.Cl
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.097g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
323.843g/mol
Monoisotopic Mass:
323.097g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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