N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

C22H27N5O2S — CID 60518221

About N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 60518221) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 60518221
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CCCCc1c(C)nc2nc(SC(C)C(=O)Nc3cccc(C(C)=O)c3)nn2c1C
• InChI: InChI=1S/C22H27N5O2S/c1-6-7-11-19-13(2)23-21-25-22(26-27(21)14(19)3)30-16(5)20(29)24-18-10-8-9-17(12-18)15(4)28/h8-10,12,16H,6-7,11H2,1-5H3,(H,24,29)
• InChIKey: XHSBPBVHWVWYGP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (CID 60518221) is N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is CCCCc1c(C)nc2nc(SC(C)C(=O)Nc3cccc(C(C)=O)c3)nn2c1C.

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

The InChIKey is XHSBPBVHWVWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-6-7-11-19-13(2)23-21-25-22(26-27(21)14(19)3)30-16(5)20(29)24-18-10-8-9-17(12-18)15(4)28/h8-10,12,16H,6-7,11H2,1-5H3,(H,24,29).

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

N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 425.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 60518221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).