2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide

C8H7F3N6O2S — CID 146150736

IUPAC2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ncnn1-c1ncccn1
InChIInChI=1S/C8H7F3N6O2S/c9-8(10,11)4-20(18,19)16-7-14-5-15-17(7)6-12-2-1-3-13-6/h1-3,5H,4H2,(H,14,15,16)
InChIKeyYJFJLQJUUMWUKI-UHFFFAOYSA-N
MW308.25 g/mol
LogP0.36
Rot. Bonds4

About 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide

2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide (PubChem CID 146150736) has the molecular formula C8H7F3N6O2S and a molecular weight of 308.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide
PubChem CID146150736
Molecular FormulaC8H7F3N6O2S
Molecular Weight308.25 g/mol
Exact Mass308.03
IUPAC Name2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ncnn1-c1ncccn1
InChIInChI=1S/C8H7F3N6O2S/c9-8(10,11)4-20(18,19)16-7-14-5-15-17(7)6-12-2-1-3-13-6/h1-3,5H,4H2,(H,14,15,16)
InChIKeyYJFJLQJUUMWUKI-UHFFFAOYSA-N
XLogP0.36
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide (CID 146150736) is 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1ncnn1-c1ncccn1.
What is the InChIKey of 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide?
The InChIKey is YJFJLQJUUMWUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N6O2S/c9-8(10,11)4-20(18,19)16-7-14-5-15-17(7)6-12-2-1-3-13-6/h1-3,5H,4H2,(H,14,15,16).
What are the key properties of 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide?
2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide has a molecular weight of 308.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide is sourced from PubChem (CID 146150736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).