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

C35H31Cl2N5O2S — CID 135793242

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

2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793242) has the molecular formula C35H31Cl2N5O2S and a molecular weight of 656.64 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793242
• Molecular Formula: C35H31Cl2N5O2S
• Molecular Weight: 656.64 g/mol
• Exact Mass: 655.16
• IUPAC Name: 2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3c(Cl)cccc3Cl)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C35H31Cl2N5O2S/c1-21-12-17-30(22(2)18-21)39-33(43)31-23(3)38-34-40-35(45-20-24-8-5-4-6-9-24)41-42(34)32(31)25-13-15-26(16-14-25)44-19-27-28(36)10-7-11-29(27)37/h4-18,32H,19-20H2,1-3H3,(H,39,43)(H,38,40,41)
• InChIKey: REYKNZHMTMXIDQ-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793242) is 2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-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-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3c(Cl)cccc3Cl)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is REYKNZHMTMXIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O2S/c1-21-12-17-30(22(2)18-21)39-33(43)31-23(3)38-34-40-35(45-20-24-8-5-4-6-9-24)41-42(34)32(31)25-13-15-26(16-14-25)44-19-27-28(36)10-7-11-29(27)37/h4-18,32H,19-20H2,1-3H3,(H,39,43)(H,38,40,41).

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

2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 656.64 g/mol, XLogP of 9.00, 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-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).