N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide

C24H20BrN5O3S — CID 3168263

About N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide

N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide (PubChem CID 3168263) has the molecular formula C24H20BrN5O3S and a molecular weight of 538.43 g/mol. Its IUPAC name is N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide
• PubChem CID: 3168263
• Molecular Formula: C24H20BrN5O3S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.05
• IUPAC Name: N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide
• SMILES: O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)NNC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H20BrN5O3S/c25-19-10-6-18(7-11-19)23(33)28-26-21(32)15-34-24-29-27-22(17-8-12-20(31)13-9-17)30(24)14-16-4-2-1-3-5-16/h1-13,31H,14-15H2,(H,26,32)(H,28,33)
• InChIKey: XNKOAJASJIXOFH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?

The IUPAC name of N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide (CID 3168263) is N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide.

What is the SMILES notation for N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?

The canonical SMILES for N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide is O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)NNC(=O)c1ccc(Br)cc1.

What is the InChIKey of N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?

The InChIKey is XNKOAJASJIXOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O3S/c25-19-10-6-18(7-11-19)23(33)28-26-21(32)15-34-24-29-27-22(17-8-12-20(31)13-9-17)30(24)14-16-4-2-1-3-5-16/h1-13,31H,14-15H2,(H,26,32)(H,28,33).

What are the key properties of N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?

N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide has a molecular weight of 538.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide is sourced from PubChem (CID 3168263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).