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

C34H28Cl3N5O2S — CID 135790727

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

2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790727) has the molecular formula C34H28Cl3N5O2S and a molecular weight of 677.06 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135790727
• Molecular Formula: C34H28Cl3N5O2S
• Molecular Weight: 677.06 g/mol
• Exact Mass: 675.10
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C34H28Cl3N5O2S/c1-20-7-3-6-10-29(20)39-32(43)30-21(2)38-33-40-34(45-19-24-8-4-5-9-27(24)36)41-42(33)31(30)22-12-15-26(16-13-22)44-18-23-11-14-25(35)17-28(23)37/h3-17,31H,18-19H2,1-2H3,(H,39,43)(H,38,40,41)
• InChIKey: VYFBUWSELMFPFA-UHFFFAOYSA-N
• XLogP: 9.35
• 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	677.06
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790727) is 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is VYFBUWSELMFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl3N5O2S/c1-20-7-3-6-10-29(20)39-32(43)30-21(2)38-33-40-34(45-19-24-8-4-5-9-27(24)36)41-42(33)31(30)22-12-15-26(16-13-22)44-18-23-11-14-25(35)17-28(23)37/h3-17,31H,18-19H2,1-2H3,(H,39,43)(H,38,40,41).

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

2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 677.06 g/mol, XLogP of 9.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135790727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).