4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C28H24ClN5O4S — CID 136720290

About 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 136720290) has the molecular formula C28H24ClN5O4S and a molecular weight of 562.05 g/mol. Its IUPAC name is 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• PubChem CID: 136720290
• Molecular Formula: C28H24ClN5O4S
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.12
• IUPAC Name: 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccc(Cl)cc3)nn2[C@@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H24ClN5O4S/c1-16-23(25(35)31-21-5-3-4-6-22(21)38-2)24(18-9-11-19(12-10-18)26(36)37)34-27(30-16)32-28(33-34)39-15-17-7-13-20(29)14-8-17/h3-14,24H,15H2,1-2H3,(H,31,35)(H,36,37)(H,30,32,33)/t24-/m1/s1
• InChIKey: VZWNUNTUSNBNHE-XMMPIXPASA-N
• XLogP: 5.86
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The IUPAC name of 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 136720290) is 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

What is the SMILES notation for 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccc(Cl)cc3)nn2[C@@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The InChIKey is VZWNUNTUSNBNHE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24ClN5O4S/c1-16-23(25(35)31-21-5-3-4-6-22(21)38-2)24(18-9-11-19(12-10-18)26(36)37)34-27(30-16)32-28(33-34)39-15-17-7-13-20(29)14-8-17/h3-14,24H,15H2,1-2H3,(H,31,35)(H,36,37)(H,30,32,33)/t24-/m1/s1.

What are the key properties of 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 562.05 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 136720290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).