ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate

C19H21N5O4S — CID 136637111

About ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 136637111) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
• PubChem CID: 136637111
• Molecular Formula: C19H21N5O4S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.13
• IUPAC Name: ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)cc(C(C)C)n12
• InChI: InChI=1S/C19H21N5O4S/c1-4-28-17(27)12-7-5-6-8-13(12)20-16(26)10-29-19-23-22-18-21-15(25)9-14(11(2)3)24(18)19/h5-9,11H,4,10H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: OFZIEBBHUNUEGI-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 136637111) is ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)cc(C(C)C)n12.

What is the InChIKey of ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?

The InChIKey is OFZIEBBHUNUEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-4-28-17(27)12-7-5-6-8-13(12)20-16(26)10-29-19-23-22-18-21-15(25)9-14(11(2)3)24(18)19/h5-9,11H,4,10H2,1-3H3,(H,20,26)(H,21,22,25).

What are the key properties of ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?

ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 415.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 136637111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).