7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H37N5OS — CID 135660796

About 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660796) has the molecular formula C29H37N5OS and a molecular weight of 503.72 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660796
• Molecular Formula: C29H37N5OS
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.27
• IUPAC Name: 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C29H37N5OS/c1-8-9-17-36-28-32-27-30-20(4)24(26(35)31-23-12-10-11-18(2)19(23)3)25(34(27)33-28)21-13-15-22(16-14-21)29(5,6)7/h10-16,25H,8-9,17H2,1-7H3,(H,31,35)(H,30,32,33)
• InChIKey: SQNYCWNVQAKGAB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
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 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660796) is 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is SQNYCWNVQAKGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5OS/c1-8-9-17-36-28-32-27-30-20(4)24(26(35)31-23-12-10-11-18(2)19(23)3)25(34(27)33-28)21-13-15-22(16-14-21)29(5,6)7/h10-16,25H,8-9,17H2,1-7H3,(H,31,35)(H,30,32,33).

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

7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 503.72 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).