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

C10H6F3N3O3S — CID 21215169

IUPAC2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(C(F)(F)F)o1
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8-14-15-9(19-8)20-5-6-3-1-2-4-7(6)16(17)18/h1-4H,5H2
InChIKeyIXTKYIYLNXFMJW-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.29
Rot. Bonds4

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

2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 21215169) has the molecular formula C10H6F3N3O3S and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID21215169
Molecular FormulaC10H6F3N3O3S
Molecular Weight305.24 g/mol
Exact Mass305.01
IUPAC Name2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(C(F)(F)F)o1
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8-14-15-9(19-8)20-5-6-3-1-2-4-7(6)16(17)18/h1-4H,5H2
InChIKeyIXTKYIYLNXFMJW-UHFFFAOYSA-N
XLogP3.29
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.29
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-(4-bromophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139249
2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 30702320
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7940622
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
2-[(4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215197
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630511
1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 35189833
2-[(2-nitrophenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
CID 177372339
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 21215169) is 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccccc1CSc1nnc(C(F)(F)F)o1.
What is the InChIKey of 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is IXTKYIYLNXFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3S/c11-10(12,13)8-14-15-9(19-8)20-5-6-3-1-2-4-7(6)16(17)18/h1-4H,5H2.
What are the key properties of 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 305.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 21215169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).