methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate

C16H17N3O2S — CID 42270815

About methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate

methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate (PubChem CID 42270815) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
• PubChem CID: 42270815
• Molecular Formula: C16H17N3O2S
• Molecular Weight: 315.40 g/mol
• Exact Mass: 315.10
• IUPAC Name: methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
• SMILES: COC(=O)[C@H](C)Sc1nnc2cc(C)c3cccc(C)c3n12
• InChI: InChI=1S/C16H17N3O2S/c1-9-6-5-7-12-10(2)8-13-17-18-16(19(13)14(9)12)22-11(3)15(20)21-4/h5-8,11H,1-4H3/t11-/m0/s1
• InChIKey: WEOXJYUZASNFMW-NSHDSACASA-N
• XLogP: 3.15
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.40
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?

The IUPAC name of methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate (CID 42270815) is methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nnc2cc(C)c3cccc(C)c3n12.

What is the InChIKey of methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?

The InChIKey is WEOXJYUZASNFMW-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9-6-5-7-12-10(2)8-13-17-18-16(19(13)14(9)12)22-11(3)15(20)21-4/h5-8,11H,1-4H3/t11-/m0/s1.

What are the key properties of methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?

methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate has a molecular weight of 315.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate is sourced from PubChem (CID 42270815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).