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

C24H22N6O3S — CID 1302884

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

N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide (PubChem CID 1302884) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide
• PubChem CID: 1302884
• Molecular Formula: C24H22N6O3S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.15
• IUPAC Name: N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide
• SMILES: COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3C)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C24H22N6O3S/c1-16-5-3-4-6-20(16)23(32)28-26-21(31)15-34-24-29-27-22(17-11-13-25-14-12-17)30(24)18-7-9-19(33-2)10-8-18/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)
• InChIKey: DMGQONVNOXEMKX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.20
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-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide?

The IUPAC name of N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide (CID 1302884) is N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide.

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

The canonical SMILES for N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide is COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3C)nnc2-c2ccncc2)cc1.

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

The InChIKey is DMGQONVNOXEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-16-5-3-4-6-20(16)23(32)28-26-21(31)15-34-24-29-27-22(17-11-13-25-14-12-17)30(24)18-7-9-19(33-2)10-8-18/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32).

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

N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide has a molecular weight of 474.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylbenzohydrazide is sourced from PubChem (CID 1302884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).