2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole

C14H10N4O3S — CID 1467913

IUPAC2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C14H10N4O3S/c19-18(20)12-5-1-4-11(7-12)13-16-17-14(21-13)22-9-10-3-2-6-15-8-10/h1-8H,9H2
InChIKeyXNXXZAVBPNKFKK-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.33
Rot. Bonds5

About 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 1467913) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID1467913
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIInChI=1S/C14H10N4O3S/c19-18(20)12-5-1-4-11(7-12)13-16-17-14(21-13)22-9-10-3-2-6-15-8-10/h1-8H,9H2
InChIKeyXNXXZAVBPNKFKK-UHFFFAOYSA-N
XLogP3.33
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 1467913) is 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(SCc3cccnc3)o2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is XNXXZAVBPNKFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-18(20)12-5-1-4-11(7-12)13-16-17-14(21-13)22-9-10-3-2-6-15-8-10/h1-8H,9H2.
What are the key properties of 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 314.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 1467913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).