3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C21H23N5OS2 — CID 42943643

IUPAC3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H23N5OS2/c1-14(18-22-19(25-27-18)21(2,3)4)29-20-24-23-17(13-16-11-8-12-28-16)26(20)15-9-6-5-7-10-15/h5-12,14H,13H2,1-4H3
InChIKeyTYWCELCBAAWROI-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.45
Rot. Bonds6

About 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 42943643) has the molecular formula C21H23N5OS2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID42943643
Molecular FormulaC21H23N5OS2
Molecular Weight425.58 g/mol
Exact Mass425.13
IUPAC Name3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H23N5OS2/c1-14(18-22-19(25-27-18)21(2,3)4)29-20-24-23-17(13-16-11-8-12-28-16)26(20)15-9-6-5-7-10-15/h5-12,14H,13H2,1-4H3
InChIKeyTYWCELCBAAWROI-UHFFFAOYSA-N
XLogP5.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634427
5-[(1S)-1-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25349236
5-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-ethyl-1,2,4-oxadiazole
CID 47020773
3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
3-methyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 51330306
3-cyclopropyl-5-[(1R)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477570
3-cyclopropyl-5-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477569
5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 46634440
5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 42955594
5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25343180
5-[(1S)-1-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 25337255
5-[(1S)-1-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33294044

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 42943643) is 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is CC(Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is TYWCELCBAAWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS2/c1-14(18-22-19(25-27-18)21(2,3)4)29-20-24-23-17(13-16-11-8-12-28-16)26(20)15-9-6-5-7-10-15/h5-12,14H,13H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 425.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42943643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).