2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H25N5OS2 — CID 135694366

About 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694366) has the molecular formula C22H25N5OS2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135694366
• Molecular Formula: C22H25N5OS2
• Molecular Weight: 439.61 g/mol
• Exact Mass: 439.15
• IUPAC Name: 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1sccc1C)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C22H25N5OS2/c1-4-5-12-30-22-25-21-23-15(3)17(20(28)24-16-9-7-6-8-10-16)18(27(21)26-22)19-14(2)11-13-29-19/h6-11,13,18H,4-5,12H2,1-3H3,(H,24,28)(H,23,25,26)
• InChIKey: ASBZXEPPNWOYII-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
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-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694366) is 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1sccc1C)C(C(=O)Nc1ccccc1)=C(C)N2.

What is the InChIKey of 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is ASBZXEPPNWOYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS2/c1-4-5-12-30-22-25-21-23-15(3)17(20(28)24-16-9-7-6-8-10-16)18(27(21)26-22)19-14(2)11-13-29-19/h6-11,13,18H,4-5,12H2,1-3H3,(H,24,28)(H,23,25,26).

What are the key properties of 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 439.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).