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

C30H29N5O4S — CID 135936547

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

4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 135936547) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• PubChem CID: 135936547
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: 4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3C2c2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H29N5O4S/c1-17-5-6-22(18(2)15-17)16-40-30-33-29-31-19(3)25(27(36)32-23-11-13-24(39-4)14-12-23)26(35(29)34-30)20-7-9-21(10-8-20)28(37)38/h5-15,26H,16H2,1-4H3,(H,32,36)(H,37,38)(H,31,33,34)
• InChIKey: PLSLMMGCTJEXTN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 135936547) is 4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-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-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for 4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3C2c2ccc(C(=O)O)cc2)cc1.

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

The InChIKey is PLSLMMGCTJEXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-17-5-6-22(18(2)15-17)16-40-30-33-29-31-19(3)25(27(36)32-23-11-13-24(39-4)14-12-23)26(35(29)34-30)20-7-9-21(10-8-20)28(37)38/h5-15,26H,16H2,1-4H3,(H,32,36)(H,37,38)(H,31,33,34).

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

4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 555.66 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 135936547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).