3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid

C32H37N3O4 — CID 71736708

About 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid

3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid (PubChem CID 71736708) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid
• PubChem CID: 71736708
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid
• SMILES: CCn1c(CCCc2ccc(-c3cc(OC)cc(C(=O)O)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
• InChI: InChI=1S/C32H37N3O4/c1-6-34-29(33-35(31(34)38)21-23-12-16-27(17-13-23)32(2,3)4)9-7-8-22-10-14-24(15-11-22)25-18-26(30(36)37)20-28(19-25)39-5/h10-20H,6-9,21H2,1-5H3,(H,36,37)
• InChIKey: NYSXWYZMOLSBMB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid?

The IUPAC name of 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid (CID 71736708) is 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid.

What is the SMILES notation for 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid?

The canonical SMILES for 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid is CCn1c(CCCc2ccc(-c3cc(OC)cc(C(=O)O)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.

What is the InChIKey of 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid?

The InChIKey is NYSXWYZMOLSBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-6-34-29(33-35(31(34)38)21-23-12-16-27(17-13-23)32(2,3)4)9-7-8-22-10-14-24(15-11-22)25-18-26(30(36)37)20-28(19-25)39-5/h10-20H,6-9,21H2,1-5H3,(H,36,37).

What are the key properties of 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid?

3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid has a molecular weight of 527.67 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 71736708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).