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

C20H25N5O4S — CID 135732038

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135732038) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 135732038
• Molecular Formula: C20H25N5O4S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.16
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: CCCc1cc(=O)[nH]c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n12
• InChI: InChI=1S/C20H25N5O4S/c1-4-5-14-11-17(26)22-19-23-24-20(25(14)19)30-12-18(27)21-9-8-13-6-7-15(28-2)16(10-13)29-3/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,27)(H,22,23,26)
• InChIKey: ZNJZHGNMKYBZFV-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135732038) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n12.

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

The InChIKey is ZNJZHGNMKYBZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-4-5-14-11-17(26)22-19-23-24-20(25(14)19)30-12-18(27)21-9-8-13-6-7-15(28-2)16(10-13)29-3/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,27)(H,22,23,26).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 431.52 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135732038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).