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

C36H35N5O2S — CID 135793247

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

2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793247) has the molecular formula C36H35N5O2S and a molecular weight of 601.78 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793247
• Molecular Formula: C36H35N5O2S
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.25
• IUPAC Name: 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3ccc(C)cc3)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C36H35N5O2S/c1-23-10-13-27(14-11-23)21-43-30-17-15-29(16-18-30)33-32(34(42)38-31-19-12-24(2)20-25(31)3)26(4)37-35-39-36(40-41(33)35)44-22-28-8-6-5-7-9-28/h5-20,33H,21-22H2,1-4H3,(H,38,42)(H,37,39,40)
• InChIKey: ZEXFVLXGWCFEIB-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793247) is 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3ccc(C)cc3)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is ZEXFVLXGWCFEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O2S/c1-23-10-13-27(14-11-23)21-43-30-17-15-29(16-18-30)33-32(34(42)38-31-19-12-24(2)20-25(31)3)26(4)37-35-39-36(40-41(33)35)44-22-28-8-6-5-7-9-28/h5-20,33H,21-22H2,1-4H3,(H,38,42)(H,37,39,40).

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

2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]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 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).