2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C18H18N6OS2 — CID 43031889

IUPAC2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCCCn1c(SC(C)c2nnc(-c3cccs3)o2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N6OS2/c1-3-10-24-15(13-6-8-19-9-7-13)20-23-18(24)27-12(2)16-21-22-17(25-16)14-5-4-11-26-14/h4-9,11-12H,3,10H2,1-2H3
InChIKeyCFKLURWPJILIAN-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.71
Rot. Bonds7

About 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 43031889) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID43031889
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCCCn1c(SC(C)c2nnc(-c3cccs3)o2)nnc1-c1ccncc1
InChIInChI=1S/C18H18N6OS2/c1-3-10-24-15(13-6-8-19-9-7-13)20-23-18(24)27-12(2)16-21-22-17(25-16)14-5-4-11-26-14/h4-9,11-12H,3,10H2,1-2H3
InChIKeyCFKLURWPJILIAN-UHFFFAOYSA-N
XLogP4.71
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 60602222
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
3-phenyl-5-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 51289432
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-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382
2-[(1R)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9437461
2-thiophen-2-yl-5-[(1R)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-1,3,4-oxadiazole
CID 41143175
3-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 7702702
2-[1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46824444
2-[1-(1,5-diphenylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 18271549
2-[1-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43031628
2-[1-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43031924

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 43031889) is 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is CCCn1c(SC(C)c2nnc(-c3cccs3)o2)nnc1-c1ccncc1.
What is the InChIKey of 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is CFKLURWPJILIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-3-10-24-15(13-6-8-19-9-7-13)20-23-18(24)27-12(2)16-21-22-17(25-16)14-5-4-11-26-14/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 398.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 43031889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).