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

C32H35N5O2S — CID 135793300

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

2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793300) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793300
• Molecular Formula: C32H35N5O2S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H35N5O2S/c1-6-39-26-15-11-10-14-25(26)34-29(38)27-21(2)33-30-35-31(40-20-22-12-8-7-9-13-22)36-37(30)28(27)23-16-18-24(19-17-23)32(3,4)5/h7-19,28H,6,20H2,1-5H3,(H,34,38)(H,33,35,36)
• InChIKey: RBHWMLBLFDPXNT-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793300) is 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is RBHWMLBLFDPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-6-39-26-15-11-10-14-25(26)34-29(38)27-21(2)33-30-35-31(40-20-22-12-8-7-9-13-22)36-37(30)28(27)23-16-18-24(19-17-23)32(3,4)5/h7-19,28H,6,20H2,1-5H3,(H,34,38)(H,33,35,36).

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

2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).