2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline

C10H12FN5O2S — CID 55102979

IUPAC2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline
SMILESCS(=O)(=O)CCn1nnnc1-c1ccc(N)c(F)c1
InChIInChI=1S/C10H12FN5O2S/c1-19(17,18)5-4-16-10(13-14-15-16)7-2-3-9(12)8(11)6-7/h2-3,6H,4-5,12H2,1H3
InChIKeyQKSIHNBNKKPVGE-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.11
Rot. Bonds4

About 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline

2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline (PubChem CID 55102979) has the molecular formula C10H12FN5O2S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline
PubChem CID55102979
Molecular FormulaC10H12FN5O2S
Molecular Weight285.30 g/mol
Exact Mass285.07
IUPAC Name2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline
SMILESCS(=O)(=O)CCn1nnnc1-c1ccc(N)c(F)c1
InChIInChI=1S/C10H12FN5O2S/c1-19(17,18)5-4-16-10(13-14-15-16)7-2-3-9(12)8(11)6-7/h2-3,6H,4-5,12H2,1H3
InChIKeyQKSIHNBNKKPVGE-UHFFFAOYSA-N
XLogP0.11
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.11
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 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline (CID 55102979) is 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline is CS(=O)(=O)CCn1nnnc1-c1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
The InChIKey is QKSIHNBNKKPVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN5O2S/c1-19(17,18)5-4-16-10(13-14-15-16)7-2-3-9(12)8(11)6-7/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline has a molecular weight of 285.30 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 55102979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).