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

C30H31N5O2S — CID 135793197

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

2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793197) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793197
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
• InChI: InChI=1S/C30H31N5O2S/c1-5-37-24-16-14-23(15-17-24)27-26(28(36)32-25-13-9-10-19(2)20(25)3)21(4)31-29-33-30(34-35(27)29)38-18-22-11-7-6-8-12-22/h6-17,27H,5,18H2,1-4H3,(H,32,36)(H,31,33,34)
• InChIKey: YXSCPTQFXCCUOK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793197) is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.

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

The InChIKey is YXSCPTQFXCCUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-5-37-24-16-14-23(15-17-24)27-26(28(36)32-25-13-9-10-19(2)20(25)3)21(4)31-29-33-30(34-35(27)29)38-18-22-11-7-6-8-12-22/h6-17,27H,5,18H2,1-4H3,(H,32,36)(H,31,33,34).

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

2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).