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

C35H32ClN5O2S — CID 135793199

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

2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793199) has the molecular formula C35H32ClN5O2S and a molecular weight of 622.19 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793199
• Molecular Formula: C35H32ClN5O2S
• Molecular Weight: 622.19 g/mol
• Exact Mass: 621.20
• IUPAC Name: 2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(OCc3ccccc3Cl)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C35H32ClN5O2S/c1-22-10-9-15-30(23(22)2)38-33(42)31-24(3)37-34-39-35(44-21-25-11-5-4-6-12-25)40-41(34)32(31)26-16-18-28(19-17-26)43-20-27-13-7-8-14-29(27)36/h4-19,32H,20-21H2,1-3H3,(H,38,42)(H,37,39,40)
• InChIKey: BPCAAPIRMVRZOC-UHFFFAOYSA-N
• XLogP: 8.35
• 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	622.19
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793199) is 2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-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-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(OCc3ccccc3Cl)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is BPCAAPIRMVRZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN5O2S/c1-22-10-9-15-30(23(22)2)38-33(42)31-24(3)37-34-39-35(44-21-25-11-5-4-6-12-25)40-41(34)32(31)26-16-18-28(19-17-26)43-20-27-13-7-8-14-29(27)36/h4-19,32H,20-21H2,1-3H3,(H,38,42)(H,37,39,40).

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

2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 622.19 g/mol, XLogP of 8.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).