1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide

C21H21N5O2S — CID 118985688

About 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide

1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide (PubChem CID 118985688) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide
• PubChem CID: 118985688
• Molecular Formula: C21H21N5O2S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide
• SMILES: CSCCC(NC(=O)c1cc(=O)n(C)c2ccccc12)c1nnc2ccccn12
• InChI: InChI=1S/C21H21N5O2S/c1-25-17-8-4-3-7-14(17)15(13-19(25)27)21(28)22-16(10-12-29-2)20-24-23-18-9-5-6-11-26(18)20/h3-9,11,13,16H,10,12H2,1-2H3,(H,22,28)
• InChIKey: ZAKVNADGOAJBDN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide?

The IUPAC name of 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide (CID 118985688) is 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide?

The canonical SMILES for 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide is CSCCC(NC(=O)c1cc(=O)n(C)c2ccccc12)c1nnc2ccccn12.

What is the InChIKey of 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide?

The InChIKey is ZAKVNADGOAJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-25-17-8-4-3-7-14(17)15(13-19(25)27)21(28)22-16(10-12-29-2)20-24-23-18-9-5-6-11-26(18)20/h3-9,11,13,16H,10,12H2,1-2H3,(H,22,28).

What are the key properties of 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide?

1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 118985688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).