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

C17H19N3S — CID 118051119

IUPAC(3S)-5-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1ccc2sc(C3=N[C@@]4(CC5CCC4CC5)NN3)cc2c1
InChIInChI=1S/C17H19N3S/c1-2-4-14-12(3-1)9-15(21-14)16-18-17(20-19-16)10-11-5-7-13(17)8-6-11/h1-4,9,11,13,20H,5-8,10H2,(H,18,19)/t11?,13?,17-/m0/s1
InChIKeyWOLQKXDVPQMDAW-YUNLISADSA-N
MW297.43 g/mol
LogP3.66
Rot. Bonds1

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

(3S)-5-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (PubChem CID 118051119) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is (3S)-5-(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-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
PubChem CID118051119
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name(3S)-5-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1ccc2sc(C3=N[C@@]4(CC5CCC4CC5)NN3)cc2c1
InChIInChI=1S/C17H19N3S/c1-2-4-14-12(3-1)9-15(21-14)16-18-17(20-19-16)10-11-5-7-13(17)8-6-11/h1-4,9,11,13,20H,5-8,10H2,(H,18,19)/t11?,13?,17-/m0/s1
InChIKeyWOLQKXDVPQMDAW-YUNLISADSA-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 (3S)-5-(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-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (CID 118051119) is (3S)-5-(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-(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-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is c1ccc2sc(C3=N[C@@]4(CC5CCC4CC5)NN3)cc2c1.
What is the InChIKey of (3S)-5-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The InChIKey is WOLQKXDVPQMDAW-YUNLISADSA-N. The full InChI is InChI=1S/C17H19N3S/c1-2-4-14-12(3-1)9-15(21-14)16-18-17(20-19-16)10-11-5-7-13(17)8-6-11/h1-4,9,11,13,20H,5-8,10H2,(H,18,19)/t11?,13?,17-/m0/s1.
What are the key properties of (3S)-5-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
(3S)-5-(1-benzothiophen-2-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 (3S)-5-(1-benzothiophen-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is sourced from PubChem (CID 118051119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).