N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

C19H23N5O3S — CID 46435817

About N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 46435817) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 46435817
• Molecular Formula: C19H23N5O3S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.15
• IUPAC Name: N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: COc1ccc(OC)c(C(C)NC(=O)CSc2nnc3cc(C)nc(C)n23)c1
• InChI: InChI=1S/C19H23N5O3S/c1-11-8-17-22-23-19(24(17)13(3)20-11)28-10-18(25)21-12(2)15-9-14(26-4)6-7-16(15)27-5/h6-9,12H,10H2,1-5H3,(H,21,25)
• InChIKey: GJBUZGULXHUIQW-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (CID 46435817) is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is COc1ccc(OC)c(C(C)NC(=O)CSc2nnc3cc(C)nc(C)n23)c1.

What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is GJBUZGULXHUIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-11-8-17-22-23-19(24(17)13(3)20-11)28-10-18(25)21-12(2)15-9-14(26-4)6-7-16(15)27-5/h6-9,12H,10H2,1-5H3,(H,21,25).

What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46435817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).