[2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine

C22H18F3N5O2S — CID 68945308

IUPAC[2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(-c3ccc(C(F)(F)F)cc3C(N)c3ccncc3)n2)cc1
InChIInChI=1S/C22H18F3N5O2S/c1-33(31,32)16-5-2-14(3-6-16)20-28-21(30-29-20)17-7-4-15(22(23,24)25)12-18(17)19(26)13-8-10-27-11-9-13/h2-12,19H,26H2,1H3,(H,28,29,30)
InChIKeyLYXWWFSJGIYWFS-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.00
Rot. Bonds5

About [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine

[2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine (PubChem CID 68945308) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine.

Molecular Properties

Compound Name[2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine
PubChem CID68945308
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name[2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(-c3ccc(C(F)(F)F)cc3C(N)c3ccncc3)n2)cc1
InChIInChI=1S/C22H18F3N5O2S/c1-33(31,32)16-5-2-14(3-6-16)20-28-21(30-29-20)17-7-4-15(22(23,24)25)12-18(17)19(26)13-8-10-27-11-9-13/h2-12,19H,26H2,1H3,(H,28,29,30)
InChIKeyLYXWWFSJGIYWFS-UHFFFAOYSA-N
XLogP4.00
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine?
The IUPAC name of [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine (CID 68945308) is [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine.
What is the SMILES notation for [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine?
The canonical SMILES for [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine is CS(=O)(=O)c1ccc(-c2n[nH]c(-c3ccc(C(F)(F)F)cc3C(N)c3ccncc3)n2)cc1.
What is the InChIKey of [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine?
The InChIKey is LYXWWFSJGIYWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-33(31,32)16-5-2-14(3-6-16)20-28-21(30-29-20)17-7-4-15(22(23,24)25)12-18(17)19(26)13-8-10-27-11-9-13/h2-12,19H,26H2,1H3,(H,28,29,30).
What are the key properties of [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine?
[2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine has a molecular weight of 473.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethanamine is sourced from PubChem (CID 68945308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).