N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline

C17H16ClFN4O2S — CID 99585569

IUPACN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1cc(F)ccc1NCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C17H16ClFN4O2S/c1-26(24,25)11-12-8-14(19)4-7-17(12)20-9-15-10-23(22-21-15)16-5-2-13(18)3-6-16/h2-8,10,20H,9,11H2,1H3
InChIKeyJBIMOHGAEUPIAN-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.22
Rot. Bonds6

About N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline

N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline (PubChem CID 99585569) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline
PubChem CID99585569
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC NameN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1cc(F)ccc1NCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C17H16ClFN4O2S/c1-26(24,25)11-12-8-14(19)4-7-17(12)20-9-15-10-23(22-21-15)16-5-2-13(18)3-6-16/h2-8,10,20H,9,11H2,1H3
InChIKeyJBIMOHGAEUPIAN-UHFFFAOYSA-N
XLogP3.22
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline (CID 99585569) is N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1cc(F)ccc1NCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
The InChIKey is JBIMOHGAEUPIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c1-26(24,25)11-12-8-14(19)4-7-17(12)20-9-15-10-23(22-21-15)16-5-2-13(18)3-6-16/h2-8,10,20H,9,11H2,1H3.
What are the key properties of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline has a molecular weight of 394.86 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 99585569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).