2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C20H19N5OS2 — CID 9437461

IUPAC2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C20H19N5OS2/c1-13(18-22-23-19(26-18)16-8-5-11-27-16)28-20-24-21-17(15-9-10-15)25(20)12-14-6-3-2-4-7-14/h2-8,11,13,15H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyYVNIFKUHXWSXIY-CYBMUJFWSA-N
MW409.54 g/mol
LogP5.17
Rot. Bonds7

About 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 9437461) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID9437461
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C20H19N5OS2/c1-13(18-22-23-19(26-18)16-8-5-11-27-16)28-20-24-21-17(15-9-10-15)25(20)12-14-6-3-2-4-7-14/h2-8,11,13,15H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyYVNIFKUHXWSXIY-CYBMUJFWSA-N
XLogP5.17
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7442745
2-[(1S)-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 41038627
2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43031889
4-[4-phenyl-5-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 27800031
2-thiophen-2-yl-5-[(1R)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 41143175
2-[(1S)-1-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 41136677
3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 27716321
3-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 7702702
4-benzyl-3-cyclopropyl-5-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747323
2-[1-(1,5-diphenylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 18271549
4-benzyl-3-cyclopropyl-5-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanyl-1,2,4-triazole
CID 52747324
3-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 9437461) is 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is YVNIFKUHXWSXIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-13(18-22-23-19(26-18)16-8-5-11-27-16)28-20-24-21-17(15-9-10-15)25(20)12-14-6-3-2-4-7-14/h2-8,11,13,15H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 409.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 9437461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).