2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid

C17H16F3N5O4S — CID 67937824

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid
SMILESCCN(c1c(C(=O)O)cccc1C(F)(F)F)S(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H16F3N5O4S/c1-4-24(13-11(14(26)27)6-5-7-12(13)17(18,19)20)30(28,29)16-22-15-21-9(2)8-10(3)25(15)23-16/h5-8H,4H2,1-3H3,(H,26,27)
InChIKeyXTZGSICAPYOWKF-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.67
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid (PubChem CID 67937824) has the molecular formula C17H16F3N5O4S and a molecular weight of 443.41 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid
PubChem CID67937824
Molecular FormulaC17H16F3N5O4S
Molecular Weight443.41 g/mol
Exact Mass443.09
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid
SMILESCCN(c1c(C(=O)O)cccc1C(F)(F)F)S(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H16F3N5O4S/c1-4-24(13-11(14(26)27)6-5-7-12(13)17(18,19)20)30(28,29)16-22-15-21-9(2)8-10(3)25(15)23-16/h5-8H,4H2,1-3H3,(H,26,27)
InChIKeyXTZGSICAPYOWKF-UHFFFAOYSA-N
XLogP2.67
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid (CID 67937824) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid is CCN(c1c(C(=O)O)cccc1C(F)(F)F)S(=O)(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is XTZGSICAPYOWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O4S/c1-4-24(13-11(14(26)27)6-5-7-12(13)17(18,19)20)30(28,29)16-22-15-21-9(2)8-10(3)25(15)23-16/h5-8H,4H2,1-3H3,(H,26,27).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 443.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67937824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).