[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C17H19F4N5O3S — CID 56572095

IUPAC[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)CC1
InChIInChI=1S/C17H19F4N5O3S/c1-30(28,29)11-10-24-6-8-25(9-7-24)16(27)14-15(17(19,20)21)26(23-22-14)13-4-2-12(18)3-5-13/h2-5H,6-11H2,1H3
InChIKeyQGASOKJJQATUBR-UHFFFAOYSA-N
MW449.43 g/mol
LogP1.23
Rot. Bonds5

About [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56572095) has the molecular formula C17H19F4N5O3S and a molecular weight of 449.43 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56572095
Molecular FormulaC17H19F4N5O3S
Molecular Weight449.43 g/mol
Exact Mass449.11
IUPAC Name[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)CC1
InChIInChI=1S/C17H19F4N5O3S/c1-30(28,29)11-10-24-6-8-25(9-7-24)16(27)14-15(17(19,20)21)26(23-22-14)13-4-2-12(18)3-5-13/h2-5H,6-11H2,1H3
InChIKeyQGASOKJJQATUBR-UHFFFAOYSA-N
XLogP1.23
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56572095) is [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)CC1.
What is the InChIKey of [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is QGASOKJJQATUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O3S/c1-30(28,29)11-10-24-6-8-25(9-7-24)16(27)14-15(17(19,20)21)26(23-22-14)13-4-2-12(18)3-5-13/h2-5H,6-11H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 449.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56572095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).