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

C16H17N5O4S — CID 67937790

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

3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid (PubChem CID 67937790) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
• PubChem CID: 67937790
• Molecular Formula: C16H17N5O4S
• Molecular Weight: 375.41 g/mol
• Exact Mass: 375.10
• IUPAC Name: 3,4-dimethyl-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(C(=O)O)ccc(C)c3C)nc2n1
• InChI: InChI=1S/C16H17N5O4S/c1-9-5-6-12(14(22)23)13(11(9)3)20(4)26(24,25)16-18-15-17-10(2)7-8-21(15)19-16/h5-8H,1-4H3,(H,22,23)
• InChIKey: WWHFLCBYAJEDAI-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 117.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid (CID 67937790) is 3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid.

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

The canonical SMILES for 3,4-dimethyl-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(C(=O)O)ccc(C)c3C)nc2n1.

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

The InChIKey is WWHFLCBYAJEDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-9-5-6-12(14(22)23)13(11(9)3)20(4)26(24,25)16-18-15-17-10(2)7-8-21(15)19-16/h5-8H,1-4H3,(H,22,23).

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

3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid has a molecular weight of 375.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid is sourced from PubChem (CID 67937790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).