5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole

C21H23N5O2S2 — CID 42955594

IUPAC5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc(-c2ccco2)no1
InChIInChI=1S/C21H23N5O2S2/c1-14(20-22-19(25-28-20)17-10-5-11-27-17)30-21-24-23-18(13-16-9-6-12-29-16)26(21)15-7-3-2-4-8-15/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3
InChIKeySUWAQNRVEDLLDA-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.93
Rot. Bonds7

About 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole

5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 42955594) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID42955594
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc(-c2ccco2)no1
InChIInChI=1S/C21H23N5O2S2/c1-14(20-22-19(25-28-20)17-10-5-11-27-17)30-21-24-23-18(13-16-9-6-12-29-16)26(21)15-7-3-2-4-8-15/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3
InChIKeySUWAQNRVEDLLDA-UHFFFAOYSA-N
XLogP5.93
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

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-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7906266
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 40785902
2-[(1R)-1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7662644
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-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 134005593
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 4815169
4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78762699
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 55988146

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole is CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc(-c2ccco2)no1.
What is the InChIKey of 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The InChIKey is SUWAQNRVEDLLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-14(20-22-19(25-28-20)17-10-5-11-27-17)30-21-24-23-18(13-16-9-6-12-29-16)26(21)15-7-3-2-4-8-15/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3.
What are the key properties of 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 441.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 42955594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).