2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

C14H9N5O5S — CID 86301552

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccncc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O5S/c20-18(21)11-5-9(6-12(7-11)19(22)23)8-25-14-17-16-13(24-14)10-1-3-15-4-2-10/h1-7H,8H2
InChIKeyIQAXXAIDMGULTC-UHFFFAOYSA-N
MW359.32 g/mol
LogP3.24
Rot. Bonds6

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 86301552) has the molecular formula C14H9N5O5S and a molecular weight of 359.32 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID86301552
Molecular FormulaC14H9N5O5S
Molecular Weight359.32 g/mol
Exact Mass359.03
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccncc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O5S/c20-18(21)11-5-9(6-12(7-11)19(22)23)8-25-14-17-16-13(24-14)10-1-3-15-4-2-10/h1-7H,8H2
InChIKeyIQAXXAIDMGULTC-UHFFFAOYSA-N
XLogP3.24
TPSA138.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 86301552) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccncc3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is IQAXXAIDMGULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O5S/c20-18(21)11-5-9(6-12(7-11)19(22)23)8-25-14-17-16-13(24-14)10-1-3-15-4-2-10/h1-7H,8H2.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 359.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 86301552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).