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

C19H19N3O3S — CID 1490571

IUPAC2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H19N3O3S/c1-19(2,3)15-8-6-14(7-9-15)17-20-21-18(25-17)26-12-13-4-10-16(11-5-13)22(23)24/h4-11H,12H2,1-3H3
InChIKeyWOQLBWGDYGWKAN-UHFFFAOYSA-N
MW369.45 g/mol
LogP5.23
Rot. Bonds5

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

2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 1490571) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID1490571
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H19N3O3S/c1-19(2,3)15-8-6-14(7-9-15)17-20-21-18(25-17)26-12-13-4-10-16(11-5-13)22(23)24/h4-11H,12H2,1-3H3
InChIKeyWOQLBWGDYGWKAN-UHFFFAOYSA-N
XLogP5.23
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 55.23
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-tert-butylphenyl)-5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2961149
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 70694745
2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18776182
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 24521262
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 856412
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 1490571) is 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is WOQLBWGDYGWKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2,3)15-8-6-14(7-9-15)17-20-21-18(25-17)26-12-13-4-10-16(11-5-13)22(23)24/h4-11H,12H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 369.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 1490571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).