(3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]

C17H18FN3S — CID 118051263

IUPAC(3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESFc1ccc2sc(C3=N[C@@]4(CC5CCC4CC5)NN3)cc2c1
InChIInChI=1S/C17H18FN3S/c18-13-5-6-14-11(7-13)8-15(22-14)16-19-17(21-20-16)9-10-1-3-12(17)4-2-10/h5-8,10,12,21H,1-4,9H2,(H,19,20)/t10?,12?,17-/m0/s1
InChIKeyCIYTZSYPSOEKIB-QHQKPKPBSA-N
MW315.42 g/mol
LogP3.80
Rot. Bonds1

About (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]

(3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (PubChem CID 118051263) has the molecular formula C17H18FN3S and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].

Molecular Properties

Compound Name(3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
PubChem CID118051263
Molecular FormulaC17H18FN3S
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC Name(3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESFc1ccc2sc(C3=N[C@@]4(CC5CCC4CC5)NN3)cc2c1
InChIInChI=1S/C17H18FN3S/c18-13-5-6-14-11(7-13)8-15(22-14)16-19-17(21-20-16)9-10-1-3-12(17)4-2-10/h5-8,10,12,21H,1-4,9H2,(H,19,20)/t10?,12?,17-/m0/s1
InChIKeyCIYTZSYPSOEKIB-QHQKPKPBSA-N
XLogP3.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The IUPAC name of (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (CID 118051263) is (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].
What is the SMILES notation for (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The canonical SMILES for (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is Fc1ccc2sc(C3=N[C@@]4(CC5CCC4CC5)NN3)cc2c1.
What is the InChIKey of (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The InChIKey is CIYTZSYPSOEKIB-QHQKPKPBSA-N. The full InChI is InChI=1S/C17H18FN3S/c18-13-5-6-14-11(7-13)8-15(22-14)16-19-17(21-20-16)9-10-1-3-12(17)4-2-10/h5-8,10,12,21H,1-4,9H2,(H,19,20)/t10?,12?,17-/m0/s1.
What are the key properties of (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
(3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] has a molecular weight of 315.42 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(5-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is sourced from PubChem (CID 118051263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).