2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C25H20BrN5O4S — CID 4509929

About 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 4509929) has the molecular formula C25H20BrN5O4S and a molecular weight of 566.44 g/mol. Its IUPAC name is 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 4509929
• Molecular Formula: C25H20BrN5O4S
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.04
• IUPAC Name: 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccccc1C=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C25H20BrN5O4S/c26-19-10-12-20(13-11-19)31-24(17-6-2-1-3-7-17)29-30-25(31)36-16-22(32)28-27-14-18-8-4-5-9-21(18)35-15-23(33)34/h1-14H,15-16H2,(H,28,32)(H,33,34)
• InChIKey: UMHRJHPVNLOLKK-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 4509929) is 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1.

What is the InChIKey of 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

The InChIKey is UMHRJHPVNLOLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O4S/c26-19-10-12-20(13-11-19)31-24(17-6-2-1-3-7-17)29-30-25(31)36-16-22(32)28-27-14-18-8-4-5-9-21(18)35-15-23(33)34/h1-14H,15-16H2,(H,28,32)(H,33,34).

What are the key properties of 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?

2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 566.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4509929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).