(3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]

C17H18FN3S — CID 118051314

IUPAC(3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESFc1ccc2cc(C3=N[C@]4(CC5CCC4CC5)NN3)sc2c1
InChIInChI=1S/C17H18FN3S/c18-13-6-3-11-7-15(22-14(11)8-13)16-19-17(21-20-16)9-10-1-4-12(17)5-2-10/h3,6-8,10,12,21H,1-2,4-5,9H2,(H,19,20)/t10?,12?,17-/m1/s1
InChIKeyVILNTEJEGORZBN-WDFXGECGSA-N
MW315.42 g/mol
LogP3.80
Rot. Bonds1

About (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]

(3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (PubChem CID 118051314) has the molecular formula C17H18FN3S and a molecular weight of 315.42 g/mol. Its IUPAC name is (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].

Molecular Properties

Compound Name(3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
PubChem CID118051314
Molecular FormulaC17H18FN3S
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC Name(3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESFc1ccc2cc(C3=N[C@]4(CC5CCC4CC5)NN3)sc2c1
InChIInChI=1S/C17H18FN3S/c18-13-6-3-11-7-15(22-14(11)8-13)16-19-17(21-20-16)9-10-1-4-12(17)5-2-10/h3,6-8,10,12,21H,1-2,4-5,9H2,(H,19,20)/t10?,12?,17-/m1/s1
InChIKeyVILNTEJEGORZBN-WDFXGECGSA-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 (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The IUPAC name of (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (CID 118051314) is (3R)-5-(6-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 (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The canonical SMILES for (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is Fc1ccc2cc(C3=N[C@]4(CC5CCC4CC5)NN3)sc2c1.
What is the InChIKey of (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The InChIKey is VILNTEJEGORZBN-WDFXGECGSA-N. The full InChI is InChI=1S/C17H18FN3S/c18-13-6-3-11-7-15(22-14(11)8-13)16-19-17(21-20-16)9-10-1-4-12(17)5-2-10/h3,6-8,10,12,21H,1-2,4-5,9H2,(H,19,20)/t10?,12?,17-/m1/s1.
What are the key properties of (3R)-5-(6-fluoro-1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
(3R)-5-(6-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 (3R)-5-(6-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 118051314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).