butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C31H29Cl2FN4O3S — CID 135792504

About butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792504) has the molecular formula C31H29Cl2FN4O3S and a molecular weight of 627.57 g/mol. Its IUPAC name is butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792504
• Molecular Formula: C31H29Cl2FN4O3S
• Molecular Weight: 627.57 g/mol
• Exact Mass: 626.13
• IUPAC Name: butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C31H29Cl2FN4O3S/c1-3-4-16-40-29(39)27-19(2)35-30-36-31(42-18-21-8-5-6-11-26(21)34)37-38(30)28(27)20-12-14-22(15-13-20)41-17-23-24(32)9-7-10-25(23)33/h5-15,28H,3-4,16-18H2,1-2H3,(H,35,36,37)
• InChIKey: KNPRFIAGVKXIAT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.57
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792504) is butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2c(Cl)cccc2Cl)cc1.

What is the InChIKey of butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is KNPRFIAGVKXIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O3S/c1-3-4-16-40-29(39)27-19(2)35-30-36-31(42-18-21-8-5-6-11-26(21)34)37-38(30)28(27)20-12-14-22(15-13-20)41-17-23-24(32)9-7-10-25(23)33/h5-15,28H,3-4,16-18H2,1-2H3,(H,35,36,37).

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

butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 627.57 g/mol, XLogP of 8.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).