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

C21H17N5O2S2 — CID 33294044

IUPAC5-[(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
SMILESCc1occc1-c1nnc(S[C@@H](C)c2nc(-c3cccs3)no2)n1-c1ccccc1
InChIInChI=1S/C21H17N5O2S2/c1-13-16(10-11-27-13)19-23-24-21(26(19)15-7-4-3-5-8-15)30-14(2)20-22-18(25-28-20)17-9-6-12-29-17/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyNLANHTKHBVZRRD-AWEZNQCLSA-N
MW435.53 g/mol
LogP5.80
Rot. Bonds6

About 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

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 (PubChem CID 33294044) has the molecular formula C21H17N5O2S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID33294044
Molecular FormulaC21H17N5O2S2
Molecular Weight435.53 g/mol
Exact Mass435.08
IUPAC Name5-[(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
SMILESCc1occc1-c1nnc(S[C@@H](C)c2nc(-c3cccs3)no2)n1-c1ccccc1
InChIInChI=1S/C21H17N5O2S2/c1-13-16(10-11-27-13)19-23-24-21(26(19)15-7-4-3-5-8-15)30-14(2)20-22-18(25-28-20)17-9-6-12-29-17/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyNLANHTKHBVZRRD-AWEZNQCLSA-N
XLogP5.80
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
1,5-dimethyl-2-phenyl-4-[5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 55590579
5-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 134005593
5-[1-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567585
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
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
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
5-[1-(4-phenylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51113619
5-[1-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567766
N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674939
5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33291063
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1occc1-c1nnc(S[C@@H](C)c2nc(-c3cccs3)no2)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NLANHTKHBVZRRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17N5O2S2/c1-13-16(10-11-27-13)19-23-24-21(26(19)15-7-4-3-5-8-15)30-14(2)20-22-18(25-28-20)17-9-6-12-29-17/h3-12,14H,1-2H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 33294044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).