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

C17H19N3S — CID 118051212

IUPAC(3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1cc2ccc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2s1
InChIInChI=1S/C17H19N3S/c1-5-14-6-2-11(1)10-17(14)18-16(19-20-17)13-4-3-12-7-8-21-15(12)9-13/h3-4,7-9,11,14,20H,1-2,5-6,10H2,(H,18,19)/t11?,14?,17-/m1/s1
InChIKeyFOSWVLVDPCHMIU-KDTYNDQISA-N
MW297.43 g/mol
LogP3.66
Rot. Bonds1

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

(3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (PubChem CID 118051212) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].

Molecular Properties

Compound Name(3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
PubChem CID118051212
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name(3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1cc2ccc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2s1
InChIInChI=1S/C17H19N3S/c1-5-14-6-2-11(1)10-17(14)18-16(19-20-17)13-4-3-12-7-8-21-15(12)9-13/h3-4,7-9,11,14,20H,1-2,5-6,10H2,(H,18,19)/t11?,14?,17-/m1/s1
InChIKeyFOSWVLVDPCHMIU-KDTYNDQISA-N
XLogP3.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The IUPAC name of (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (CID 118051212) is (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].
What is the SMILES notation for (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The canonical SMILES for (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is c1cc2ccc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2s1.
What is the InChIKey of (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The InChIKey is FOSWVLVDPCHMIU-KDTYNDQISA-N. The full InChI is InChI=1S/C17H19N3S/c1-5-14-6-2-11(1)10-17(14)18-16(19-20-17)13-4-3-12-7-8-21-15(12)9-13/h3-4,7-9,11,14,20H,1-2,5-6,10H2,(H,18,19)/t11?,14?,17-/m1/s1.
What are the key properties of (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
(3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] has a molecular weight of 297.43 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(1-benzothiophen-6-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is sourced from PubChem (CID 118051212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).