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

C17H19N3O — CID 118051597

IUPAC(3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1ccc2oc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2c1
InChIInChI=1S/C17H19N3O/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-/m1/s1
InChIKeyWLPKXPWCEZQRSU-FWXSHLFISA-N
MW281.36 g/mol
LogP3.19
Rot. Bonds1

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

(3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (PubChem CID 118051597) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].

Molecular Properties

Compound Name(3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
PubChem CID118051597
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1ccc2oc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2c1
InChIInChI=1S/C17H19N3O/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-/m1/s1
InChIKeyWLPKXPWCEZQRSU-FWXSHLFISA-N
XLogP3.19
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] with MolForge

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Related Compounds

6-[(5R)-spiro[1,2-dihydro-1,2,4-triazole-5,2'-bicyclo[2.2.2]octane]-3-yl]-1,3-benzothiazole
CID 118051531
2-(1-benzofuran-2-yl)-4,4-dimethyl-1H-imidazol-5-one
CID 106953454
(3R)-5-[3-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
CID 118051498
3-(1-benzofuran-2-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95012274
3-(1-benzofuran-2-yl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832711
2,5-bis(1-benzofuran-2-yl)pyrazine
CID 86184221
3-(1-benzofuran-2-yl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780929
[2-(1-benzofuran-2-yl)-1H-imidazol-5-yl]methanamine
CID 63108798
3-(1-benzofuran-2-yl)cyclopent-2-en-1-ol
CID 114733782
3-(1-benzofuran-2-yl)cyclopent-2-en-1-amine
CID 114733648
5-(1-benzofuran-2-yl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317491
2-(1-benzofuran-2-yl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729583

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The IUPAC name of (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (CID 118051597) is (3R)-5-(1-benzofuran-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-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The canonical SMILES for (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is c1ccc2oc(C3=N[C@]4(CC5CCC4CC5)NN3)cc2c1.
What is the InChIKey of (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The InChIKey is WLPKXPWCEZQRSU-FWXSHLFISA-N. The full InChI is InChI=1S/C17H19N3O/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-/m1/s1.
What are the key properties of (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
(3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] has a molecular weight of 281.36 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(1-benzofuran-2-yl)spiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is sourced from PubChem (CID 118051597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).