N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide

C22H24N6O4S2 — CID 3878755

About N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide

N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide (PubChem CID 3878755) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
• PubChem CID: 3878755
• Molecular Formula: C22H24N6O4S2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.13
• IUPAC Name: N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
• SMILES: O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H24N6O4S2/c29-20(24-25-21(30)15-8-10-17(11-9-15)28(31)32)14-34-22-26-23-19(13-18-7-4-12-33-18)27(22)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13-14H2,(H,24,29)(H,25,30)
• InChIKey: HIMCGLYIEDIRNV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?

The IUPAC name of N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide (CID 3878755) is N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide.

What is the SMILES notation for N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?

The canonical SMILES for N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide is O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?

The InChIKey is HIMCGLYIEDIRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c29-20(24-25-21(30)15-8-10-17(11-9-15)28(31)32)14-34-22-26-23-19(13-18-7-4-12-33-18)27(22)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13-14H2,(H,24,29)(H,25,30).

What are the key properties of N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide?

N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide has a molecular weight of 500.61 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 3878755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).