3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole

C16H19N5OS2 — CID 91646851

IUPAC3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCCSC(C)c1noc(CSCc2ncn(-c3ccccc3)n2)n1
InChIInChI=1S/C16H19N5OS2/c1-3-24-12(2)16-18-15(22-20-16)10-23-9-14-17-11-21(19-14)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3
InChIKeyXCUGRVXOJLGXHZ-UHFFFAOYSA-N
MW361.50 g/mol
LogP3.90
Rot. Bonds8

About 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole

3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 91646851) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
PubChem CID91646851
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC Name3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCCSC(C)c1noc(CSCc2ncn(-c3ccccc3)n2)n1
InChIInChI=1S/C16H19N5OS2/c1-3-24-12(2)16-18-15(22-20-16)10-23-9-14-17-11-21(19-14)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3
InChIKeyXCUGRVXOJLGXHZ-UHFFFAOYSA-N
XLogP3.90
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole (CID 91646851) is 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole is CCSC(C)c1noc(CSCc2ncn(-c3ccccc3)n2)n1.
What is the InChIKey of 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XCUGRVXOJLGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-3-24-12(2)16-18-15(22-20-16)10-23-9-14-17-11-21(19-14)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3.
What are the key properties of 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 361.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfanylethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91646851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).