2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

C17H12N6O3S — CID 8786936

IUPAC2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CSc3nncn3-c3ccccc3)o2)cc1
InChIInChI=1S/C17H12N6O3S/c24-23(25)14-8-6-12(7-9-14)16-20-19-15(26-16)10-27-17-21-18-11-22(17)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyUICMFFULPCJJOT-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.52
Rot. Bonds6

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

2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 8786936) has the molecular formula C17H12N6O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID8786936
Molecular FormulaC17H12N6O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Name2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(CSc3nncn3-c3ccccc3)o2)cc1
InChIInChI=1S/C17H12N6O3S/c24-23(25)14-8-6-12(7-9-14)16-20-19-15(26-16)10-27-17-21-18-11-22(17)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyUICMFFULPCJJOT-UHFFFAOYSA-N
XLogP3.52
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.52
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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Related Compounds

3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
2-(3-methylphenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9345000
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37284332
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37082918
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 17456633
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37095987
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 55306913
2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 43024020
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 29183564
2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 30037146
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37080280

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 8786936) is 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(CSc3nncn3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is UICMFFULPCJJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S/c24-23(25)14-8-6-12(7-9-14)16-20-19-15(26-16)10-27-17-21-18-11-22(17)13-4-2-1-3-5-13/h1-9,11H,10H2.
What are the key properties of 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 380.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8786936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).