3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C21H29N5O4S — CID 110519450

About 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519450) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 110519450
• Molecular Formula: C21H29N5O4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.19
• IUPAC Name: 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: CCCCCOc1c(OC)cc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H29N5O4S/c1-3-4-8-11-30-19-17(26(27)28)12-15(13-18(19)29-2)14-22-25-20(23-24-21(25)31)16-9-6-5-7-10-16/h12-14,16H,3-11H2,1-2H3,(H,24,31)/b22-14-
• InChIKey: DTLZJOSXJXLEJY-HMAPJEAMSA-N
• XLogP: 5.36
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519450) is 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCCOc1c(OC)cc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1[N+](=O)[O-].

What is the InChIKey of 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is DTLZJOSXJXLEJY-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-4-8-11-30-19-17(26(27)28)12-15(13-18(19)29-2)14-22-25-20(23-24-21(25)31)16-9-6-5-7-10-16/h12-14,16H,3-11H2,1-2H3,(H,24,31)/b22-14-.

What are the key properties of 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?

3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 447.56 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).