2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

C24H25ClN5O3S+ — CID 53367599

About 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 53367599) has the molecular formula C24H25ClN5O3S+ and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 53367599
• Molecular Formula: C24H25ClN5O3S+
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.14
• IUPAC Name: 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• SMILES: O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1C1CCCCC1)N/N=C/c1ccccc1C(=O)O
• InChI: InChI=1S/C24H24ClN5O3S/c25-18-12-10-16(11-13-18)22-28-29-24(30(22)19-7-2-1-3-8-19)34-15-21(31)27-26-14-17-6-4-5-9-20(17)23(32)33/h4-6,9-14,19H,1-3,7-8,15H2,(H2,27,31,32,33)/p+1/b26-14+
• InChIKey: LWJPPQONWLAZFS-VULFUBBASA-O
• XLogP: 4.46
• TPSA: 111.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 53367599) is 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1C1CCCCC1)N/N=C/c1ccccc1C(=O)O.

What is the InChIKey of 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The InChIKey is LWJPPQONWLAZFS-VULFUBBASA-O. The full InChI is InChI=1S/C24H24ClN5O3S/c25-18-12-10-16(11-13-18)22-28-29-24(30(22)19-7-2-1-3-8-19)34-15-21(31)27-26-14-17-6-4-5-9-20(17)23(32)33/h4-6,9-14,19H,1-3,7-8,15H2,(H2,27,31,32,33)/p+1/b26-14+.

What are the key properties of 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 499.02 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 53367599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).