N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C20H19N5O2S — CID 136637081

About N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 136637081) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 136637081
• Molecular Formula: C20H19N5O2S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.13
• IUPAC Name: N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: CC(C)c1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc4ccccc34)n12
• InChI: InChI=1S/C20H19N5O2S/c1-12(2)16-10-17(26)22-19-23-24-20(25(16)19)28-11-18(27)21-15-9-5-7-13-6-3-4-8-14(13)15/h3-10,12H,11H2,1-2H3,(H,21,27)(H,22,23,26)
• InChIKey: LIKOWVHFFKSMEB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 136637081) is N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CC(C)c1cc(=O)[nH]c2nnc(SCC(=O)Nc3cccc4ccccc34)n12.

What is the InChIKey of N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is LIKOWVHFFKSMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12(2)16-10-17(26)22-19-23-24-20(25(16)19)28-11-18(27)21-15-9-5-7-13-6-3-4-8-14(13)15/h3-10,12H,11H2,1-2H3,(H,21,27)(H,22,23,26).

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

N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136637081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).