N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide

C21H26ClN5OS — CID 2475357

About N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide

N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 2475357) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide
• PubChem CID: 2475357
• Molecular Formula: C21H26ClN5OS
• Molecular Weight: 431.99 g/mol
• Exact Mass: 431.15
• IUPAC Name: N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide
• SMILES: CCc1ccc(Cl)c(CC)c1NC(=O)CCCSc1nc2nc(C)cc(C)n2n1
• InChI: InChI=1S/C21H26ClN5OS/c1-5-15-9-10-17(22)16(6-2)19(15)24-18(28)8-7-11-29-21-25-20-23-13(3)12-14(4)27(20)26-21/h9-10,12H,5-8,11H2,1-4H3,(H,24,28)
• InChIKey: QAZFNHWGDLVRBW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide?

The IUPAC name of N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide (CID 2475357) is N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide?

The canonical SMILES for N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide is CCc1ccc(Cl)c(CC)c1NC(=O)CCCSc1nc2nc(C)cc(C)n2n1.

What is the InChIKey of N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide?

The InChIKey is QAZFNHWGDLVRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-5-15-9-10-17(22)16(6-2)19(15)24-18(28)8-7-11-29-21-25-20-23-13(3)12-14(4)27(20)26-21/h9-10,12H,5-8,11H2,1-4H3,(H,24,28).

What are the key properties of N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide?

N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 431.99 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2,6-diethylphenyl)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 2475357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).