N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide

C14H14F3N7O3S — CID 169180024

IUPACN-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1NC(C)=O
InChIInChI=1S/C14H14F3N7O3S/c1-4-28(26,27)11-10(21-23(3)13(11)19-7(2)25)12-20-9-5-8(14(15,16)17)18-6-24(9)22-12/h5-6H,4H2,1-3H3,(H,19,25)
InChIKeyACCGZMLYQAAXSL-UHFFFAOYSA-N
MW417.37 g/mol
LogP1.30
Rot. Bonds4

About N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide

N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide (PubChem CID 169180024) has the molecular formula C14H14F3N7O3S and a molecular weight of 417.37 g/mol. Its IUPAC name is N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide
PubChem CID169180024
Molecular FormulaC14H14F3N7O3S
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC NameN-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1NC(C)=O
InChIInChI=1S/C14H14F3N7O3S/c1-4-28(26,27)11-10(21-23(3)13(11)19-7(2)25)12-20-9-5-8(14(15,16)17)18-6-24(9)22-12/h5-6H,4H2,1-3H3,(H,19,25)
InChIKeyACCGZMLYQAAXSL-UHFFFAOYSA-N
XLogP1.30
TPSA124.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide (CID 169180024) is N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1NC(C)=O.
What is the InChIKey of N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide?
The InChIKey is ACCGZMLYQAAXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7O3S/c1-4-28(26,27)11-10(21-23(3)13(11)19-7(2)25)12-20-9-5-8(14(15,16)17)18-6-24(9)22-12/h5-6H,4H2,1-3H3,(H,19,25).
What are the key properties of N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide?
N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide has a molecular weight of 417.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethylsulfonyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 169180024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).