5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid

C17H19N7O3S — CID 175302057

About 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid

5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid (PubChem CID 175302057) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid
• PubChem CID: 175302057
• Molecular Formula: C17H19N7O3S
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.13
• IUPAC Name: 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid
• SMILES: COc1c(NCCc2nc(SC)nnc2C(=O)O)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C17H19N7O3S/c1-24-9-19-15(23-24)10-5-4-6-12(14(10)27-2)18-8-7-11-13(16(25)26)21-22-17(20-11)28-3/h4-6,9,18H,7-8H2,1-3H3,(H,25,26)
• InChIKey: JIUFLVLREYOKCD-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid?

The IUPAC name of 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid (CID 175302057) is 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid.

What is the SMILES notation for 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid?

The canonical SMILES for 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid is COc1c(NCCc2nc(SC)nnc2C(=O)O)cccc1-c1ncn(C)n1.

What is the InChIKey of 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid?

The InChIKey is JIUFLVLREYOKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-24-9-19-15(23-24)10-5-4-6-12(14(10)27-2)18-8-7-11-13(16(25)26)21-22-17(20-11)28-3/h4-6,9,18H,7-8H2,1-3H3,(H,25,26).

What are the key properties of 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid?

5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid has a molecular weight of 401.45 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 175302057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).