4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline

C12H15N3O2S — CID 55233368

IUPAC4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline
SMILESCCCOc1cc(Sc2nnc(C)o2)ccc1N
InChIInChI=1S/C12H15N3O2S/c1-3-6-16-11-7-9(4-5-10(11)13)18-12-15-14-8(2)17-12/h4-5,7H,3,6,13H2,1-2H3
InChIKeyOAWLKCKIOVKEIQ-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.90
Rot. Bonds5

About 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline

4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline (PubChem CID 55233368) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline
PubChem CID55233368
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline
SMILESCCCOc1cc(Sc2nnc(C)o2)ccc1N
InChIInChI=1S/C12H15N3O2S/c1-3-6-16-11-7-9(4-5-10(11)13)18-12-15-14-8(2)17-12/h4-5,7H,3,6,13H2,1-2H3
InChIKeyOAWLKCKIOVKEIQ-UHFFFAOYSA-N
XLogP2.90
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline?
The IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline (CID 55233368) is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline.
What is the SMILES notation for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline?
The canonical SMILES for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline is CCCOc1cc(Sc2nnc(C)o2)ccc1N.
What is the InChIKey of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline?
The InChIKey is OAWLKCKIOVKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-6-16-11-7-9(4-5-10(11)13)18-12-15-14-8(2)17-12/h4-5,7H,3,6,13H2,1-2H3.
What are the key properties of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline?
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline has a molecular weight of 265.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-propoxyaniline is sourced from PubChem (CID 55233368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).