1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol

C16H15N3OS — CID 143910223

IUPAC1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol
SMILESCC(S)Cc1cccc(-c2nc(-c3ccncc3)no2)c1
InChIInChI=1S/C16H15N3OS/c1-11(21)9-12-3-2-4-14(10-12)16-18-15(19-20-16)13-5-7-17-8-6-13/h2-8,10-11,21H,9H2,1H3
InChIKeyZTQGVRZOWOAVND-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.66
Rot. Bonds4

About 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol

1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol (PubChem CID 143910223) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol.

Molecular Properties

Compound Name1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol
PubChem CID143910223
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol
SMILESCC(S)Cc1cccc(-c2nc(-c3ccncc3)no2)c1
InChIInChI=1S/C16H15N3OS/c1-11(21)9-12-3-2-4-14(10-12)16-18-15(19-20-16)13-5-7-17-8-6-13/h2-8,10-11,21H,9H2,1H3
InChIKeyZTQGVRZOWOAVND-UHFFFAOYSA-N
XLogP3.66
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]ethanamine
CID 63793365
5-(3-phenylmethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 8778801
3-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 2237693
3-tert-butyl-5-[3-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
CID 155136638
3-(4-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527949
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenol
CID 63850419
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 60894269
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
5-(2-methylpyrimidin-5-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 99963071
5-butan-2-yl-3-pyridin-4-yl-1,2,4-oxadiazole
CID 91114628
5-(2-benzylsulfanylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 8796764

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol?
The IUPAC name of 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol (CID 143910223) is 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol.
What is the SMILES notation for 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol?
The canonical SMILES for 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol is CC(S)Cc1cccc(-c2nc(-c3ccncc3)no2)c1.
What is the InChIKey of 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol?
The InChIKey is ZTQGVRZOWOAVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11(21)9-12-3-2-4-14(10-12)16-18-15(19-20-16)13-5-7-17-8-6-13/h2-8,10-11,21H,9H2,1H3.
What are the key properties of 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol?
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol has a molecular weight of 297.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]propane-2-thiol is sourced from PubChem (CID 143910223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).