4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole

C19H21N3O2S — CID 8010324

IUPAC4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESc1ccc(Cn2c(SC[C@H]3CCCCO3)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H21N3O2S/c1-2-7-15(8-3-1)13-22-18(17-10-6-12-24-17)20-21-19(22)25-14-16-9-4-5-11-23-16/h1-3,6-8,10,12,16H,4-5,9,11,13-14H2/t16-/m1/s1
InChIKeyFBUZCGLBKKLGBI-MRXNPFEDSA-N
MW355.46 g/mol
LogP4.25
Rot. Bonds6

About 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole

4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 8010324) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID8010324
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESc1ccc(Cn2c(SC[C@H]3CCCCO3)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H21N3O2S/c1-2-7-15(8-3-1)13-22-18(17-10-6-12-24-17)20-21-19(22)25-14-16-9-4-5-11-23-16/h1-3,6-8,10,12,16H,4-5,9,11,13-14H2/t16-/m1/s1
InChIKeyFBUZCGLBKKLGBI-MRXNPFEDSA-N
XLogP4.25
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84603570
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55803267
(3S)-3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2586244
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7212037
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2703785
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 17378054
4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 17417087
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069
3-(furan-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724027

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole (CID 8010324) is 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is c1ccc(Cn2c(SC[C@H]3CCCCO3)nnc2-c2ccco2)cc1.
What is the InChIKey of 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is FBUZCGLBKKLGBI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-7-15(8-3-1)13-22-18(17-10-6-12-24-17)20-21-19(22)25-14-16-9-4-5-11-23-16/h1-3,6-8,10,12,16H,4-5,9,11,13-14H2/t16-/m1/s1.
What are the key properties of 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 355.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 8010324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).