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

C16H16FN5O4S — CID 67937396

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid
SMILESCCN(c1c(F)cccc1C(=O)O)S(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H16FN5O4S/c1-4-21(13-11(14(23)24)6-5-7-12(13)17)27(25,26)16-19-15-18-9(2)8-10(3)22(15)20-16/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyKZEBDQICGFHYRS-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.79
Rot. Bonds5

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid (PubChem CID 67937396) has the molecular formula C16H16FN5O4S and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid
PubChem CID67937396
Molecular FormulaC16H16FN5O4S
Molecular Weight393.40 g/mol
Exact Mass393.09
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid
SMILESCCN(c1c(F)cccc1C(=O)O)S(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H16FN5O4S/c1-4-21(13-11(14(23)24)6-5-7-12(13)17)27(25,26)16-19-15-18-9(2)8-10(3)22(15)20-16/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyKZEBDQICGFHYRS-UHFFFAOYSA-N
XLogP1.79
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.79
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-fluorobenzoic acid?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid (CID 67937396) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid is CCN(c1c(F)cccc1C(=O)O)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-fluorobenzoic acid?
The InChIKey is KZEBDQICGFHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4S/c1-4-21(13-11(14(23)24)6-5-7-12(13)17)27(25,26)16-19-15-18-9(2)8-10(3)22(15)20-16/h5-8H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl-ethylamino]-3-fluorobenzoic acid has a molecular weight of 393.40 g/mol, XLogP of 1.79, 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-fluorobenzoic acid is sourced from PubChem (CID 67937396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).