1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C34H36BrClN4O3S — CID 135664658

About 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135664658) has the molecular formula C34H36BrClN4O3S and a molecular weight of 696.11 g/mol. Its IUPAC name is 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135664658
• Molecular Formula: C34H36BrClN4O3S
• Molecular Weight: 696.11 g/mol
• Exact Mass: 694.14
• IUPAC Name: 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCOc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H36BrClN4O3S/c1-7-42-28-17-24(16-26(35)31(28)43-18-22-12-14-25(15-13-22)34(4,5)6)30-29(21(3)41)20(2)37-32-38-33(39-40(30)32)44-19-23-10-8-9-11-27(23)36/h8-17,30H,7,18-19H2,1-6H3,(H,37,38,39)
• InChIKey: SLJQESVZPRJLCB-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.11
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135664658) is 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCOc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is SLJQESVZPRJLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrClN4O3S/c1-7-42-28-17-24(16-26(35)31(28)43-18-22-12-14-25(15-13-22)34(4,5)6)30-29(21(3)41)20(2)37-32-38-33(39-40(30)32)44-19-23-10-8-9-11-27(23)36/h8-17,30H,7,18-19H2,1-6H3,(H,37,38,39).

What are the key properties of 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 696.11 g/mol, XLogP of 9.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135664658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).