3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C19H14N6OS — CID 2613181

About 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2613181) has the molecular formula C19H14N6OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 2613181
• Molecular Formula: C19H14N6OS
• Molecular Weight: 374.43 g/mol
• Exact Mass: 374.09
• IUPAC Name: 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
• SMILES: Cc1cc2nnc(SCn3nnc4ccccc4c3=O)n2c2ccccc12
• InChI: InChI=1S/C19H14N6OS/c1-12-10-17-21-22-19(25(17)16-9-5-3-6-13(12)16)27-11-24-18(26)14-7-2-4-8-15(14)20-23-24/h2-10H,11H2,1H3
• InChIKey: KBOJKDZUBXDNLQ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 77.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.43
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2613181) is 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1cc2nnc(SCn3nnc4ccccc4c3=O)n2c2ccccc12.

What is the InChIKey of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The InChIKey is KBOJKDZUBXDNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS/c1-12-10-17-21-22-19(25(17)16-9-5-3-6-13(12)16)27-11-24-18(26)14-7-2-4-8-15(14)20-23-24/h2-10H,11H2,1H3.

What are the key properties of 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?

3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 374.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2613181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).