1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C12H11N5O2S2 — CID 86906472

IUPAC1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(Cn3cncn3)o2)s1
InChIInChI=1S/C12H11N5O2S2/c1-8-2-3-10(21-8)9(18)5-20-12-16-15-11(19-12)4-17-7-13-6-14-17/h2-3,6-7H,4-5H2,1H3
InChIKeyWIPATTKGVGGQBY-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.05
Rot. Bonds6

About 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 86906472) has the molecular formula C12H11N5O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID86906472
Molecular FormulaC12H11N5O2S2
Molecular Weight321.39 g/mol
Exact Mass321.04
IUPAC Name1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(Cn3cncn3)o2)s1
InChIInChI=1S/C12H11N5O2S2/c1-8-2-3-10(21-8)9(18)5-20-12-16-15-11(19-12)4-17-7-13-6-14-17/h2-3,6-7H,4-5H2,1H3
InChIKeyWIPATTKGVGGQBY-UHFFFAOYSA-N
XLogP2.05
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 86906472) is 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(Cn3cncn3)o2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is WIPATTKGVGGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S2/c1-8-2-3-10(21-8)9(18)5-20-12-16-15-11(19-12)4-17-7-13-6-14-17/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 321.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 86906472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).