4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C27H31N3O2S — CID 74058409

About 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 74058409) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
• PubChem CID: 74058409
• Molecular Formula: C27H31N3O2S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.21
• IUPAC Name: 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
• SMILES: Cn1cnnc1SCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C27H31N3O2S/c1-26(2)12-13-27(3,4)23-15-21(16-33-25-29-28-17-30(25)5)20(14-22(23)26)11-8-18-6-9-19(10-7-18)24(31)32/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,31,32)
• InChIKey: GBJBXZJARZIEEU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The IUPAC name of 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 74058409) is 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The canonical SMILES for 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is Cn1cnnc1SCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

The InChIKey is GBJBXZJARZIEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-26(2)12-13-27(3,4)23-15-21(16-33-25-29-28-17-30(25)5)20(14-22(23)26)11-8-18-6-9-19(10-7-18)24(31)32/h6-11,14-15,17H,12-13,16H2,1-5H3,(H,31,32).

What are the key properties of 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?

4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 461.63 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5,5,8,8-tetramethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 74058409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).