3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole

C20H21N5O2S — CID 35355768

IUPAC3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)no1
InChIInChI=1S/C20H21N5O2S/c1-20(2,3)18-21-16(24-27-18)13-28-19-23-22-17(15-10-7-11-26-15)25(19)12-14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3
InChIKeyCGMQYBAXHCTDHJ-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.56
Rot. Bonds6

About 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole

3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole (PubChem CID 35355768) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
PubChem CID35355768
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)no1
InChIInChI=1S/C20H21N5O2S/c1-20(2,3)18-21-16(24-27-18)13-28-19-23-22-17(15-10-7-11-26-15)25(19)12-14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3
InChIKeyCGMQYBAXHCTDHJ-UHFFFAOYSA-N
XLogP4.56
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38827055
4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 17417087
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238789
3-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43056622
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
5-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-ethyl-1,2,4-thiadiazole
CID 133427381
4-benzyl-3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 112802870
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37326798
5-tert-butyl-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 43056599
(2R)-4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082353

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole (CID 35355768) is 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole is CC(C)(C)c1nc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)no1.
What is the InChIKey of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
The InChIKey is CGMQYBAXHCTDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-20(2,3)18-21-16(24-27-18)13-28-19-23-22-17(15-10-7-11-26-15)25(19)12-14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole?
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole has a molecular weight of 395.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 35355768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).