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

C11H14FN5O2S — CID 61352427

IUPAC3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(-c2nnnn2CCS(C)(=O)=O)cc1F
InChIInChI=1S/C11H14FN5O2S/c1-7-9(12)5-8(6-10(7)13)11-14-15-16-17(11)3-4-20(2,18)19/h5-6H,3-4,13H2,1-2H3
InChIKeyVJMUFWQIDCLTQV-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.41
Rot. Bonds4

About 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline

3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline (PubChem CID 61352427) has the molecular formula C11H14FN5O2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline
PubChem CID61352427
Molecular FormulaC11H14FN5O2S
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(-c2nnnn2CCS(C)(=O)=O)cc1F
InChIInChI=1S/C11H14FN5O2S/c1-7-9(12)5-8(6-10(7)13)11-14-15-16-17(11)3-4-20(2,18)19/h5-6H,3-4,13H2,1-2H3
InChIKeyVJMUFWQIDCLTQV-UHFFFAOYSA-N
XLogP0.41
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.41
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 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline (CID 61352427) is 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline is Cc1c(N)cc(-c2nnnn2CCS(C)(=O)=O)cc1F.
What is the InChIKey of 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
The InChIKey is VJMUFWQIDCLTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2S/c1-7-9(12)5-8(6-10(7)13)11-14-15-16-17(11)3-4-20(2,18)19/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline?
3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline has a molecular weight of 299.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-[1-(2-methylsulfonylethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).