2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C23H29ClN6OS — CID 22422920

About 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 22422920) has the molecular formula C23H29ClN6OS and a molecular weight of 473.05 g/mol. Its IUPAC name is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• PubChem CID: 22422920
• Molecular Formula: C23H29ClN6OS
• Molecular Weight: 473.05 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• SMILES: Cc1nc2nc(SCC(=O)NCCCN3CCCC3)nn2c(C)c1Cc1ccccc1Cl
• InChI: InChI=1S/C23H29ClN6OS/c1-16-19(14-18-8-3-4-9-20(18)24)17(2)30-22(26-16)27-23(28-30)32-15-21(31)25-10-7-13-29-11-5-6-12-29/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,25,31)
• InChIKey: NFAFJLMWYOHMGJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.05
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 22422920) is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

What is the SMILES notation for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The canonical SMILES for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is Cc1nc2nc(SCC(=O)NCCCN3CCCC3)nn2c(C)c1Cc1ccccc1Cl.

What is the InChIKey of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The InChIKey is NFAFJLMWYOHMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6OS/c1-16-19(14-18-8-3-4-9-20(18)24)17(2)30-22(26-16)27-23(28-30)32-15-21(31)25-10-7-13-29-11-5-6-12-29/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,25,31).

What are the key properties of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 473.05 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 22422920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).