benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H29BrN4O3S — CID 135695692

About benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695692) has the molecular formula C30H29BrN4O3S and a molecular weight of 605.56 g/mol. Its IUPAC name is benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695692
• Molecular Formula: C30H29BrN4O3S
• Molecular Weight: 605.56 g/mol
• Exact Mass: 604.11
• IUPAC Name: benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C30H29BrN4O3S/c1-4-39-30-33-29-32-20(3)26(28(36)38-18-21-8-6-5-7-9-21)27(35(29)34-30)24-16-23(31)14-15-25(24)37-17-22-12-10-19(2)11-13-22/h5-16,27H,4,17-18H2,1-3H3,(H,32,33,34)
• InChIKey: LYYRAFGNALAWRR-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695692) is benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2.

What is the InChIKey of benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is LYYRAFGNALAWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O3S/c1-4-39-30-33-29-32-20(3)26(28(36)38-18-21-8-6-5-7-9-21)27(35(29)34-30)24-16-23(31)14-15-25(24)37-17-22-12-10-19(2)11-13-22/h5-16,27H,4,17-18H2,1-3H3,(H,32,33,34).

What are the key properties of benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 605.56 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).