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'}

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Related Compounds

3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
CID 63924749
3-(1-cyclooctyltetrazol-5-yl)-4-fluoroaniline
CID 61353453
2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline
CID 61352222
4-fluoro-3-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
CID 80716220
3-[1-(3-ethylcyclohexyl)tetrazol-5-yl]-4-fluoroaniline
CID 64743598
4-(1-cyclobutyltetrazol-5-yl)-3-fluoroaniline
CID 62414238
4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline
CID 61353686
(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
4-chloro-3-(1-cyclopentyltetrazol-5-yl)aniline
CID 61378718
3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline
CID 61353650
3-[1-(3-ethyl-2-methylcyclopentyl)tetrazol-5-yl]-4-fluoroaniline
CID 64914664

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).