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

C20H14N4O3S — CID 71212308

IUPAC2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1
InChIInChI=1S/C20H14N4O3S/c25-24(26)18-3-1-2-17(12-18)15-6-4-14(5-7-15)13-28-20-23-22-19(27-20)16-8-10-21-11-9-16/h1-12H,13H2
InChIKeyAKXZCYLIEMWIFY-UHFFFAOYSA-N
MW390.42 g/mol
LogP5.00
Rot. Bonds6

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

2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 71212308) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID71212308
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1
InChIInChI=1S/C20H14N4O3S/c25-24(26)18-3-1-2-17(12-18)15-6-4-14(5-7-15)13-28-20-23-22-19(27-20)16-8-10-21-11-9-16/h1-12H,13H2
InChIKeyAKXZCYLIEMWIFY-UHFFFAOYSA-N
XLogP5.00
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 55.00
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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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344969
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 71212308) is 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1.
What is the InChIKey of 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is AKXZCYLIEMWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-24(26)18-3-1-2-17(12-18)15-6-4-14(5-7-15)13-28-20-23-22-19(27-20)16-8-10-21-11-9-16/h1-12H,13H2.
What are the key properties of 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 390.42 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71212308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).