5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide

C23H20FN5O3S2 — CID 24554181

About 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide

5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide (PubChem CID 24554181) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
• PubChem CID: 24554181
• Molecular Formula: C23H20FN5O3S2
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.10
• IUPAC Name: 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C23H20FN5O3S2/c1-32-17-8-4-15(5-9-17)21-26-28-23(33)29(21)13-12-20(30)25-27-22(31)19-11-10-18(34-19)14-2-6-16(24)7-3-14/h2-11H,12-13H2,1H3,(H,25,30)(H,27,31)(H,28,33)
• InChIKey: JKIPLJOZGQTHTK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?

The IUPAC name of 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide (CID 24554181) is 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide.

What is the SMILES notation for 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?

The canonical SMILES for 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?

The InChIKey is JKIPLJOZGQTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-32-17-8-4-15(5-9-17)21-26-28-23(33)29(21)13-12-20(30)25-27-22(31)19-11-10-18(34-19)14-2-6-16(24)7-3-14/h2-11H,12-13H2,1H3,(H,25,30)(H,27,31)(H,28,33).

What are the key properties of 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide?

5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide has a molecular weight of 497.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 24554181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).