3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid

C14H12FN5O4S — CID 67937530

About 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid

3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid (PubChem CID 67937530) has the molecular formula C14H12FN5O4S and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
• PubChem CID: 67937530
• Molecular Formula: C14H12FN5O4S
• Molecular Weight: 365.35 g/mol
• Exact Mass: 365.06
• IUPAC Name: 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
• SMILES: Cc1ccn2nc(S(=O)(=O)N(C)c3c(F)cccc3C(=O)O)nc2n1
• InChI: InChI=1S/C14H12FN5O4S/c1-8-6-7-20-13(16-8)17-14(18-20)25(23,24)19(2)11-9(12(21)22)4-3-5-10(11)15/h3-7H,1-2H3,(H,21,22)
• InChIKey: HJCCWNHDUGXYAY-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 117.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.35
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?

The IUPAC name of 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid (CID 67937530) is 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid.

What is the SMILES notation for 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?

The canonical SMILES for 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid is Cc1ccn2nc(S(=O)(=O)N(C)c3c(F)cccc3C(=O)O)nc2n1.

What is the InChIKey of 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?

The InChIKey is HJCCWNHDUGXYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O4S/c1-8-6-7-20-13(16-8)17-14(18-20)25(23,24)19(2)11-9(12(21)22)4-3-5-10(11)15/h3-7H,1-2H3,(H,21,22).

What are the key properties of 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid?

3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid has a molecular weight of 365.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid is sourced from PubChem (CID 67937530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).