4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C21H21BrClN5O3S — CID 16502336

About 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 16502336) has the molecular formula C21H21BrClN5O3S and a molecular weight of 538.86 g/mol. Its IUPAC name is 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
• PubChem CID: 16502336
• Molecular Formula: C21H21BrClN5O3S
• Molecular Weight: 538.86 g/mol
• Exact Mass: 537.02
• IUPAC Name: 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
• SMILES: COCCCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C21H21BrClN5O3S/c1-31-12-2-11-28-19(14-5-9-17(23)10-6-14)25-27-21(28)32-13-18(29)24-26-20(30)15-3-7-16(22)8-4-15/h3-10H,2,11-13H2,1H3,(H,24,29)(H,26,30)
• InChIKey: KSGGMZVSIICIPE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.86
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

The IUPAC name of 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 16502336) is 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

What is the SMILES notation for 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

The canonical SMILES for 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is COCCCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

The InChIKey is KSGGMZVSIICIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN5O3S/c1-31-12-2-11-28-19(14-5-9-17(23)10-6-14)25-27-21(28)32-13-18(29)24-26-20(30)15-3-7-16(22)8-4-15/h3-10H,2,11-13H2,1H3,(H,24,29)(H,26,30).

What are the key properties of 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?

4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 538.86 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 16502336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).