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

C28H24ClN5O3S — CID 135663013

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

4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135663013) has the molecular formula C28H24ClN5O3S and a molecular weight of 546.05 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• PubChem CID: 135663013
• Molecular Formula: C28H24ClN5O3S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.13
• IUPAC Name: 4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C28H24ClN5O3S/c1-16-6-5-8-21(14-16)31-25(35)23-17(2)30-27-32-28(38-15-20-7-3-4-9-22(20)29)33-34(27)24(23)18-10-12-19(13-11-18)26(36)37/h3-14,24H,15H2,1-2H3,(H,31,35)(H,36,37)(H,30,32,33)
• InChIKey: ICLQNNUAFIRAHV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135663013) is 4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

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

The canonical SMILES for 4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is ICLQNNUAFIRAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3S/c1-16-6-5-8-21(14-16)31-25(35)23-17(2)30-27-32-28(38-15-20-7-3-4-9-22(20)29)33-34(27)24(23)18-10-12-19(13-11-18)26(36)37/h3-14,24H,15H2,1-2H3,(H,31,35)(H,36,37)(H,30,32,33).

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

4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 546.05 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135663013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).