4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine

C22H24FN3O3S — CID 141427736

IUPAC4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine
SMILESCS(=O)(=O)Cc1cccc(N2C=NC(c3ccc(F)cc3OC3CCCC3)=NC2)c1
InChIInChI=1S/C22H24FN3O3S/c1-30(27,28)13-16-5-4-6-18(11-16)26-14-24-22(25-15-26)20-10-9-17(23)12-21(20)29-19-7-2-3-8-19/h4-6,9-12,14,19H,2-3,7-8,13,15H2,1H3
InChIKeySLJJEISSPGMBPH-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.94
Rot. Bonds6

About 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine

4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine (PubChem CID 141427736) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine.

Molecular Properties

Compound Name4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine
PubChem CID141427736
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine
SMILESCS(=O)(=O)Cc1cccc(N2C=NC(c3ccc(F)cc3OC3CCCC3)=NC2)c1
InChIInChI=1S/C22H24FN3O3S/c1-30(27,28)13-16-5-4-6-18(11-16)26-14-24-22(25-15-26)20-10-9-17(23)12-21(20)29-19-7-2-3-8-19/h4-6,9-12,14,19H,2-3,7-8,13,15H2,1H3
InChIKeySLJJEISSPGMBPH-UHFFFAOYSA-N
XLogP3.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine?
The IUPAC name of 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine (CID 141427736) is 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine.
What is the SMILES notation for 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine?
The canonical SMILES for 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine is CS(=O)(=O)Cc1cccc(N2C=NC(c3ccc(F)cc3OC3CCCC3)=NC2)c1.
What is the InChIKey of 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine?
The InChIKey is SLJJEISSPGMBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-30(27,28)13-16-5-4-6-18(11-16)26-14-24-22(25-15-26)20-10-9-17(23)12-21(20)29-19-7-2-3-8-19/h4-6,9-12,14,19H,2-3,7-8,13,15H2,1H3.
What are the key properties of 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine?
4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine has a molecular weight of 429.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxy-4-fluorophenyl)-1-[3-(methylsulfonylmethyl)phenyl]-2H-1,3,5-triazine is sourced from PubChem (CID 141427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).