5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C13H15N5OS2 — CID 33291063

IUPAC5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(S[C@@H](C)c2nc(-c3cccs3)no2)n[nH]1
InChIInChI=1S/C13H15N5OS2/c1-7(2)10-15-13(17-16-10)21-8(3)12-14-11(18-19-12)9-5-4-6-20-9/h4-8H,1-3H3,(H,15,16,17)/t8-/m0/s1
InChIKeyBQCIPUAXNMXOIJ-QMMMGPOBSA-N
MW321.43 g/mol
LogP3.89
Rot. Bonds5

About 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 33291063) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID33291063
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(S[C@@H](C)c2nc(-c3cccs3)no2)n[nH]1
InChIInChI=1S/C13H15N5OS2/c1-7(2)10-15-13(17-16-10)21-8(3)12-14-11(18-19-12)9-5-4-6-20-9/h4-8H,1-3H3,(H,15,16,17)/t8-/m0/s1
InChIKeyBQCIPUAXNMXOIJ-QMMMGPOBSA-N
XLogP3.89
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[(1R)-1-(4-methoxyphenyl)sulfanylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 33298119
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 60752359
[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl] N,N-diethylcarbamodithioate
CID 52574666
3-methyl-5-[1-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 134052449
3-thiophen-2-yl-5-[(1S)-1-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-1,2,4-oxadiazole
CID 33273449
5-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 134005593
6-chloro-2-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3-benzoxazole
CID 55640401
3-[(1S)-1-phenylethyl]sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 25388624
5-[(1S)-1-(4-ethylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95153364
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
N-(2-thiophen-2-ylethyl)-5-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 42954108

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-[(1S)-1-[(5-propan-2-yl-1H-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-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is CC(C)c1nc(S[C@@H](C)c2nc(-c3cccs3)no2)n[nH]1.
What is the InChIKey of 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is BQCIPUAXNMXOIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-7(2)10-15-13(17-16-10)21-8(3)12-14-11(18-19-12)9-5-4-6-20-9/h4-8H,1-3H3,(H,15,16,17)/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 321.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 33291063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).