3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide

C22H19N5O3S — CID 18277630

About 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide

3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide (PubChem CID 18277630) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide.

Molecular Properties

• Compound Name: 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide
• PubChem CID: 18277630
• Molecular Formula: C22H19N5O3S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.12
• IUPAC Name: 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1
• InChI: InChI=1S/C22H19N5O3S/c1-13-6-8-14(9-7-13)20-24-26-22(31)27(20)12-19(29)23-25-21(30)17-10-15-4-2-3-5-16(15)11-18(17)28/h2-11,28H,12H2,1H3,(H,23,29)(H,25,30)(H,26,31)
• InChIKey: PDCSHIBYAHCHBT-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 112.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide?

The IUPAC name of 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide (CID 18277630) is 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide.

What is the SMILES notation for 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide?

The canonical SMILES for 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1.

What is the InChIKey of 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide?

The InChIKey is PDCSHIBYAHCHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-13-6-8-14(9-7-13)20-24-26-22(31)27(20)12-19(29)23-25-21(30)17-10-15-4-2-3-5-16(15)11-18(17)28/h2-11,28H,12H2,1H3,(H,23,29)(H,25,30)(H,26,31).

What are the key properties of 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide?

3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide has a molecular weight of 433.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide is sourced from PubChem (CID 18277630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).