2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

C18H18N6OS2 — CID 8850565

IUPAC2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCc1sc(-c2nnc(CSc3nnc(-c4ccncc4)n3C)o2)cc1C
InChIInChI=1S/C18H18N6OS2/c1-4-13-11(2)9-14(27-13)17-22-20-15(25-17)10-26-18-23-21-16(24(18)3)12-5-7-19-8-6-12/h5-9H,4,10H2,1-3H3
InChIKeyGBIXSCRQJUKNQP-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.15
Rot. Bonds6

About 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 8850565) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID8850565
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCCc1sc(-c2nnc(CSc3nnc(-c4ccncc4)n3C)o2)cc1C
InChIInChI=1S/C18H18N6OS2/c1-4-13-11(2)9-14(27-13)17-22-20-15(25-17)10-26-18-23-21-16(24(18)3)12-5-7-19-8-6-12/h5-9H,4,10H2,1-3H3
InChIKeyGBIXSCRQJUKNQP-UHFFFAOYSA-N
XLogP4.15
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 8850565) is 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is CCc1sc(-c2nnc(CSc3nnc(-c4ccncc4)n3C)o2)cc1C.
What is the InChIKey of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is GBIXSCRQJUKNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-4-13-11(2)9-14(27-13)17-22-20-15(25-17)10-26-18-23-21-16(24(18)3)12-5-7-19-8-6-12/h5-9H,4,10H2,1-3H3.
What are the key properties of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 398.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8850565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).