methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate

C16H12Cl2N4O3S — CID 7878626

About methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7878626) has the molecular formula C16H12Cl2N4O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate
• PubChem CID: 7878626
• Molecular Formula: C16H12Cl2N4O3S
• Molecular Weight: 411.27 g/mol
• Exact Mass: 410.00
• IUPAC Name: methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)cc1
• InChI: InChI=1S/C16H12Cl2N4O3S/c1-25-15(24)9-2-4-11(5-3-9)19-13(23)8-26-16-21-20-14-12(18)6-10(17)7-22(14)16/h2-7H,8H2,1H3,(H,19,23)
• InChIKey: ZJOMMYPTKFDPSQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.27
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7878626) is methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)cc1.

What is the InChIKey of methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate?

The InChIKey is ZJOMMYPTKFDPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3S/c1-25-15(24)9-2-4-11(5-3-9)19-13(23)8-26-16-21-20-14-12(18)6-10(17)7-22(14)16/h2-7H,8H2,1H3,(H,19,23).

What are the key properties of methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate?

methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 411.27 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7878626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).