5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline

C11H12FN5O2S — CID 61353876

IUPAC5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline
SMILESNc1cc(-c2nnnn2C2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C11H12FN5O2S/c12-9-2-1-7(5-10(9)13)11-14-15-16-17(11)8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyDXROFCMRUPMYBP-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.42
Rot. Bonds2

About 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline

5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline (PubChem CID 61353876) has the molecular formula C11H12FN5O2S and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline
PubChem CID61353876
Molecular FormulaC11H12FN5O2S
Molecular Weight297.31 g/mol
Exact Mass297.07
IUPAC Name5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline
SMILESNc1cc(-c2nnnn2C2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C11H12FN5O2S/c12-9-2-1-7(5-10(9)13)11-14-15-16-17(11)8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyDXROFCMRUPMYBP-UHFFFAOYSA-N
XLogP0.42
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline?
The IUPAC name of 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline (CID 61353876) is 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline.
What is the SMILES notation for 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline?
The canonical SMILES for 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline is Nc1cc(-c2nnnn2C2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline?
The InChIKey is DXROFCMRUPMYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2S/c12-9-2-1-7(5-10(9)13)11-14-15-16-17(11)8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6,13H2.
What are the key properties of 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline?
5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline has a molecular weight of 297.31 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-fluoroaniline is sourced from PubChem (CID 61353876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).