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

C10H6F3N3O3S — CID 21215155

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8-14-15-9(19-8)20-5-6-1-3-7(4-2-6)16(17)18/h1-4H,5H2
InChIKeyDNJPSRGUOIGYSX-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.29
Rot. Bonds4

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

2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 21215155) has the molecular formula C10H6F3N3O3S and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID21215155
Molecular FormulaC10H6F3N3O3S
Molecular Weight305.24 g/mol
Exact Mass305.01
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C10H6F3N3O3S/c11-10(12,13)8-14-15-9(19-8)20-5-6-1-3-7(4-2-6)16(17)18/h1-4H,5H2
InChIKeyDNJPSRGUOIGYSX-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-[(3,5-Dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 86301076
2-Methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1084442
2-Methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1467973
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazole
CID 21850402
2-(Methylsulfanylmethyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 17418235
2-[(2-Nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215169
3-Fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline
CID 64770248
2-Fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline
CID 80168531
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 80170167
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 99790892
[5-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630208
[5-[(5-Fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630511

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 21215155) is 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(CSc2nnc(C(F)(F)F)o2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is DNJPSRGUOIGYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3S/c11-10(12,13)8-14-15-9(19-8)20-5-6-1-3-7(4-2-6)16(17)18/h1-4H,5H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[(4-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-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 21215155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).