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

C32H33BrClN5O2S — CID 135662694

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

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662694) has the molecular formula C32H33BrClN5O2S and a molecular weight of 667.07 g/mol. Its IUPAC name is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662694
• Molecular Formula: C32H33BrClN5O2S
• Molecular Weight: 667.07 g/mol
• Exact Mass: 665.12
• IUPAC Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C32H33BrClN5O2S/c1-5-6-16-42-32-37-31-35-21(4)28(30(40)36-26-9-7-8-19(2)20(26)3)29(39(31)38-32)25-17-23(33)12-15-27(25)41-18-22-10-13-24(34)14-11-22/h7-15,17,29H,5-6,16,18H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: PFLCDHSDOBXMCK-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.07
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662694) is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-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 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is PFLCDHSDOBXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrClN5O2S/c1-5-6-16-42-32-37-31-35-21(4)28(30(40)36-26-9-7-8-19(2)20(26)3)29(39(31)38-32)25-17-23(33)12-15-27(25)41-18-22-10-13-24(34)14-11-22/h7-15,17,29H,5-6,16,18H2,1-4H3,(H,36,40)(H,35,37,38).

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

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 667.07 g/mol, XLogP of 8.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).