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

C36H35N5O2S — CID 135793208

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

2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793208) has the molecular formula C36H35N5O2S and a molecular weight of 601.78 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793208
• Molecular Formula: C36H35N5O2S
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.25
• IUPAC Name: 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(OCCc3ccccc3)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C36H35N5O2S/c1-24-11-10-16-31(25(24)2)38-34(42)32-26(3)37-35-39-36(44-23-28-14-8-5-9-15-28)40-41(35)33(32)29-17-19-30(20-18-29)43-22-21-27-12-6-4-7-13-27/h4-20,33H,21-23H2,1-3H3,(H,38,42)(H,37,39,40)
• InChIKey: AFQQQOCRVXXXDL-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	7.74
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)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793208) is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-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)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(OCCc3ccccc3)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is AFQQQOCRVXXXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O2S/c1-24-11-10-16-31(25(24)2)38-34(42)32-26(3)37-35-39-36(44-23-28-14-8-5-9-15-28)40-41(35)33(32)29-17-19-30(20-18-29)43-22-21-27-12-6-4-7-13-27/h4-20,33H,21-23H2,1-3H3,(H,38,42)(H,37,39,40).

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

2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 601.78 g/mol, XLogP of 7.74, 10 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)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).