3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C16H10N6O4S — CID 121290405

IUPAC3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1noc(CSc2nnc(-c3ccncc3)o2)n1
InChIInChI=1S/C16H10N6O4S/c23-22(24)12-4-2-1-3-11(12)14-18-13(26-21-14)9-27-16-20-19-15(25-16)10-5-7-17-8-6-10/h1-8H,9H2
InChIKeyJHOJOIQKMVROOQ-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.38
Rot. Bonds6

About 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 121290405) has the molecular formula C16H10N6O4S and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID121290405
Molecular FormulaC16H10N6O4S
Molecular Weight382.36 g/mol
Exact Mass382.05
IUPAC Name3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1noc(CSc2nnc(-c3ccncc3)o2)n1
InChIInChI=1S/C16H10N6O4S/c23-22(24)12-4-2-1-3-11(12)14-18-13(26-21-14)9-27-16-20-19-15(25-16)10-5-7-17-8-6-10/h1-8H,9H2
InChIKeyJHOJOIQKMVROOQ-UHFFFAOYSA-N
XLogP3.38
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

ethane;methane;3-(3-nitro-5-nitrosophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 145064908
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 31407605
2-pyridin-3-yl-5-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290445
2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290391
2-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139249
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 8913938
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
2-(3-bromo-4-pyridinyl)-5-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290399
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-(2-methylphenyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8889827
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 121290405) is 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1noc(CSc2nnc(-c3ccncc3)o2)n1.
What is the InChIKey of 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is JHOJOIQKMVROOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O4S/c23-22(24)12-4-2-1-3-11(12)14-18-13(26-21-14)9-27-16-20-19-15(25-16)10-5-7-17-8-6-10/h1-8H,9H2.
What are the key properties of 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 382.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-5-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 121290405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).