methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C29H26FN5O3S — CID 135792586

About methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135792586) has the molecular formula C29H26FN5O3S and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• PubChem CID: 135792586
• Molecular Formula: C29H26FN5O3S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.17
• IUPAC Name: methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
• InChI: InChI=1S/C29H26FN5O3S/c1-17-7-6-9-22(15-17)32-26(36)24-18(2)31-28-33-29(39-16-21-8-4-5-10-23(21)30)34-35(28)25(24)19-11-13-20(14-12-19)27(37)38-3/h4-15,25H,16H2,1-3H3,(H,32,36)(H,31,33,34)
• InChIKey: AKJVEWHUZZXPQO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The IUPAC name of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135792586) is methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

What is the SMILES notation for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The canonical SMILES for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.

What is the InChIKey of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The InChIKey is AKJVEWHUZZXPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c1-17-7-6-9-22(15-17)32-26(36)24-18(2)31-28-33-29(39-16-21-8-4-5-10-23(21)30)34-35(28)25(24)19-11-13-20(14-12-19)27(37)38-3/h4-15,25H,16H2,1-3H3,(H,32,36)(H,31,33,34).

What are the key properties of methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 543.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135792586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).