2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

C30H30N4O5S — CID 10030665

About 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10030665) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
• PubChem CID: 10030665
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
• SMILES: CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C30H30N4O5S/c1-3-4-13-26-32-33-30(40-19-21-9-5-6-10-23(21)29(38)39-2)34(26)18-20-14-16-22(17-15-20)31-27(35)24-11-7-8-12-25(24)28(36)37/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,31,35)(H,36,37)
• InChIKey: NPVUAKHFWZHUPP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10030665) is 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?

The InChIKey is NPVUAKHFWZHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-3-4-13-26-32-33-30(40-19-21-9-5-6-10-23(21)29(38)39-2)34(26)18-20-14-16-22(17-15-20)31-27(35)24-11-7-8-12-25(24)28(36)37/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,31,35)(H,36,37).

What are the key properties of 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?

2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 558.66 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-butyl-5-[(2-methoxycarbonylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10030665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).