3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline

C11H12FN5O2S — CID 61353877

IUPAC3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H12FN5O2S/c12-10-2-1-7(13)5-9(10)11-14-15-16-17(11)8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyPNOLTUARVUVDAH-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.42
Rot. Bonds2

About 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline

3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline (PubChem CID 61353877) has the molecular formula C11H12FN5O2S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline
PubChem CID61353877
Molecular FormulaC11H12FN5O2S
Molecular Weight297.31 g/mol
Exact Mass297.07
IUPAC Name3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H12FN5O2S/c12-10-2-1-7(13)5-9(10)11-14-15-16-17(11)8-3-4-20(18,19)6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyPNOLTUARVUVDAH-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'}

Analyze 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline (CID 61353877) is 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline is Nc1ccc(F)c(-c2nnnn2C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline?
The InChIKey is PNOLTUARVUVDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2S/c12-10-2-1-7(13)5-9(10)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 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline?
3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-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 3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 61353877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).