5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid

C17H19N5O4S — CID 67937873

About 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid

5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67937873) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
• PubChem CID: 67937873
• Molecular Formula: C17H19N5O4S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.12
• IUPAC Name: 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
• SMILES: CC=CC1(NS(=O)(=O)c2nc3ncc(C)cn3n2)C(C)=CC=CC1C(=O)O
• InChI: InChI=1S/C17H19N5O4S/c1-4-8-17(12(3)6-5-7-13(17)14(23)24)21-27(25,26)16-19-15-18-9-11(2)10-22(15)20-16/h4-10,13,21H,1-3H3,(H,23,24)
• InChIKey: WYYOBKPUERRAQY-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 126.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?

The IUPAC name of 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid (CID 67937873) is 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid.

What is the SMILES notation for 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?

The canonical SMILES for 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid is CC=CC1(NS(=O)(=O)c2nc3ncc(C)cn3n2)C(C)=CC=CC1C(=O)O.

What is the InChIKey of 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?

The InChIKey is WYYOBKPUERRAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-4-8-17(12(3)6-5-7-13(17)14(23)24)21-27(25,26)16-19-15-18-9-11(2)10-22(15)20-16/h4-10,13,21H,1-3H3,(H,23,24).

What are the key properties of 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?

5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 389.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67937873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).