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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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).