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

C18H18F3N3S — CID 118051369

IUPAC(3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESFC(F)(F)c1csc2cc(C3=N[C@@]4(CC5CCC4CC5)NN3)ccc12
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)14-9-25-15-7-11(3-6-13(14)15)16-22-17(24-23-16)8-10-1-4-12(17)5-2-10/h3,6-7,9-10,12,24H,1-2,4-5,8H2,(H,22,23)/t10?,12?,17-/m0/s1
InChIKeyQSYAQRHRMJWTGA-QHQKPKPBSA-N
MW365.42 g/mol
LogP4.68
Rot. Bonds1

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

(3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (PubChem CID 118051369) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].

Molecular Properties

Compound Name(3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
PubChem CID118051369
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name(3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESFC(F)(F)c1csc2cc(C3=N[C@@]4(CC5CCC4CC5)NN3)ccc12
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)14-9-25-15-7-11(3-6-13(14)15)16-22-17(24-23-16)8-10-1-4-12(17)5-2-10/h3,6-7,9-10,12,24H,1-2,4-5,8H2,(H,22,23)/t10?,12?,17-/m0/s1
InChIKeyQSYAQRHRMJWTGA-QHQKPKPBSA-N
XLogP4.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The IUPAC name of (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (CID 118051369) is (3S)-5-[3-(trifluoromethyl)-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 (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The canonical SMILES for (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is FC(F)(F)c1csc2cc(C3=N[C@@]4(CC5CCC4CC5)NN3)ccc12.
What is the InChIKey of (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The InChIKey is QSYAQRHRMJWTGA-QHQKPKPBSA-N. The full InChI is InChI=1S/C18H18F3N3S/c19-18(20,21)14-9-25-15-7-11(3-6-13(14)15)16-22-17(24-23-16)8-10-1-4-12(17)5-2-10/h3,6-7,9-10,12,24H,1-2,4-5,8H2,(H,22,23)/t10?,12?,17-/m0/s1.
What are the key properties of (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
(3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] has a molecular weight of 365.42 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is sourced from PubChem (CID 118051369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).