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

C14H10N4O3S — CID 779799

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C14H10N4O3S/c19-18(20)12-5-3-10(4-6-12)9-22-14-17-16-13(21-14)11-2-1-7-15-8-11/h1-8H,9H2
InChIKeyKYGDFYAYDFGOTK-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.33
Rot. Bonds5

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

2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 779799) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID779799
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C14H10N4O3S/c19-18(20)12-5-3-10(4-6-12)9-22-14-17-16-13(21-14)11-2-1-7-15-8-11/h1-8H,9H2
InChIKeyKYGDFYAYDFGOTK-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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Related Compounds

Pyridine, 4-[5-[(phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-
CID 805390
Dimethyl-[4-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-phenyl]-amine
CID 865622
1-Piperidin-1-yl-2-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 1071908
2-(3-Nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 1467913
N-(4-methylcyclohexyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 16303439
N-(4-methylphenyl)-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 937401
3-[5-(3-Phenyl-allylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 1581526
3-[5-(Prop-2-en-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 4920344
2-[(4-Bromophenyl)methylthio]-5-(3-pyridinyl)-1,3,4-oxadiazole
CID 758305
2-[(4-Fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 1155333
3-[5-(4-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 3135481
N-(3-chlorophenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 856145

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 779799) is 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(CSc2nnc(-c3cccnc3)o2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is KYGDFYAYDFGOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-18(20)12-5-3-10(4-6-12)9-22-14-17-16-13(21-14)11-2-1-7-15-8-11/h1-8H,9H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-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-[(4-nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 779799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).