2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole

C12H13N3OS — CID 86842536

IUPAC2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(SCc2nnc(C3CC3)o2)nc1
InChIInChI=1S/C12H13N3OS/c1-8-2-5-11(13-6-8)17-7-10-14-15-12(16-10)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyQAKWHEGLKDMXJY-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.94
Rot. Bonds4

About 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole

2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 86842536) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID86842536
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(SCc2nnc(C3CC3)o2)nc1
InChIInChI=1S/C12H13N3OS/c1-8-2-5-11(13-6-8)17-7-10-14-15-12(16-10)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyQAKWHEGLKDMXJY-UHFFFAOYSA-N
XLogP2.94
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
CID 2745227
2-Methyl-5-(pyridin-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 45862374
2-Methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-oxadiazole
CID 45862468
2-Tert-butyl-5-(pyridin-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 45877704
2-Ethyl-5-(pyridin-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 53516352
2-(Methylsulfanylmethyl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 121584821
2-Ethyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-oxadiazole
CID 47135006
2-Methyl-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]-1,3,4-oxadiazole
CID 71938107
2-Cyclopropyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-oxadiazole
CID 86842530
2-methyl-5-[(1R)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]-1,3,4-oxadiazole
CID 97074868
2-methyl-5-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]-1,3,4-oxadiazole
CID 97074869
2-[(5-Fluoro-3-pyridinyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 99833958

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole (CID 86842536) is 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccc(SCc2nnc(C3CC3)o2)nc1.
What is the InChIKey of 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is QAKWHEGLKDMXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-2-5-11(13-6-8)17-7-10-14-15-12(16-10)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3.
What are the key properties of 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole?
2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 247.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[(5-methyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86842536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).