N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide

C24H21ClN6O3S — CID 5300383

About N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide

N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide (PubChem CID 5300383) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide
• PubChem CID: 5300383
• Molecular Formula: C24H21ClN6O3S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.11
• IUPAC Name: N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide
• SMILES: COc1ccc(CC(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H21ClN6O3S/c1-34-20-8-2-16(3-9-20)14-21(32)27-28-22(33)15-35-24-30-29-23(17-10-12-26-13-11-17)31(24)19-6-4-18(25)5-7-19/h2-13H,14-15H2,1H3,(H,27,32)(H,28,33)
• InChIKey: MFJKEYFLNOUVDA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide?

The IUPAC name of N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide (CID 5300383) is N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide.

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

The canonical SMILES for N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide is COc1ccc(CC(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is MFJKEYFLNOUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c1-34-20-8-2-16(3-9-20)14-21(32)27-28-22(33)15-35-24-30-29-23(17-10-12-26-13-11-17)31(24)19-6-4-18(25)5-7-19/h2-13H,14-15H2,1H3,(H,27,32)(H,28,33).

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

N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide has a molecular weight of 508.99 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methoxyphenyl)acetohydrazide is sourced from PubChem (CID 5300383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).