2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C17H15N3O3S — CID 7654870

IUPAC2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1CSCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H15N3O3S/c1-12-4-2-3-5-14(12)10-24-11-16-18-19-17(23-16)13-6-8-15(9-7-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeyHMDJHIFXFKFTIV-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.39
Rot. Bonds6

About 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 7654870) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID7654870
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1CSCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H15N3O3S/c1-12-4-2-3-5-14(12)10-24-11-16-18-19-17(23-16)13-6-8-15(9-7-13)20(21)22/h2-9H,10-11H2,1H3
InChIKeyHMDJHIFXFKFTIV-UHFFFAOYSA-N
XLogP4.39
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 49153827
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7743384
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37082918
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30777574
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37085346
2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 43024020
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 7654870) is 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1ccccc1CSCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is HMDJHIFXFKFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-12-4-2-3-5-14(12)10-24-11-16-18-19-17(23-16)13-6-8-15(9-7-13)20(21)22/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 341.39 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7654870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).