2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide

C19H24N6OS — CID 1434095

About 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide

2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 1434095) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
• PubChem CID: 1434095
• Molecular Formula: C19H24N6OS
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.17
• IUPAC Name: 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CSc1nnc2c(Cc3ccccc3)c(C)nc(N)n12
• InChI: InChI=1S/C19H24N6OS/c1-4-24(5-2)16(26)12-27-19-23-22-17-15(11-14-9-7-6-8-10-14)13(3)21-18(20)25(17)19/h6-10H,4-5,11-12H2,1-3H3,(H2,20,21)
• InChIKey: BEBMAPOBISSZBW-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 89.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?

The IUPAC name of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide (CID 1434095) is 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?

The canonical SMILES for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc2c(Cc3ccccc3)c(C)nc(N)n12.

What is the InChIKey of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?

The InChIKey is BEBMAPOBISSZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-4-24(5-2)16(26)12-27-19-23-22-17-15(11-14-9-7-6-8-10-14)13(3)21-18(20)25(17)19/h6-10H,4-5,11-12H2,1-3H3,(H2,20,21).

What are the key properties of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?

2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 384.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 1434095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).