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

C34H39N5O3S — CID 135661873

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

2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661873) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661873
• Molecular Formula: C34H39N5O3S
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.28
• IUPAC Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C34H39N5O3S/c1-6-8-19-43-34-37-33-35-24(5)30(32(40)36-27-16-12-13-22(3)23(27)4)31(39(33)38-34)26-17-18-28(29(20-26)41-7-2)42-21-25-14-10-9-11-15-25/h9-18,20,31H,6-8,19,21H2,1-5H3,(H,36,40)(H,35,37,38)
• InChIKey: HLDFPESZEDSTMX-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661873) is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is HLDFPESZEDSTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-6-8-19-43-34-37-33-35-24(5)30(32(40)36-27-16-12-13-22(3)23(27)4)31(39(33)38-34)26-17-18-28(29(20-26)41-7-2)42-21-25-14-10-9-11-15-25/h9-18,20,31H,6-8,19,21H2,1-5H3,(H,36,40)(H,35,37,38).

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

2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 597.79 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).