5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole

C14H9FN6O4S — CID 90683170

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9FN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyNYYOXRUJBZJPEJ-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.91
Rot. Bonds6

About 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole (PubChem CID 90683170) has the molecular formula C14H9FN6O4S and a molecular weight of 376.33 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole
PubChem CID90683170
Molecular FormulaC14H9FN6O4S
Molecular Weight376.33 g/mol
Exact Mass376.04
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9FN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyNYYOXRUJBZJPEJ-UHFFFAOYSA-N
XLogP2.91
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole (CID 90683170) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole is O=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole?
The InChIKey is NYYOXRUJBZJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole has a molecular weight of 376.33 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-fluorophenyl)tetrazole is sourced from PubChem (CID 90683170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).