4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C₁₂H₁₃N₅O₂S — CID 6002521

About 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6002521) has the molecular formula C₁₂H₁₃N₅O₂S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
• PubChem CID: 6002521
• Molecular Formula: C₁₂H₁₃N₅O₂S
• Molecular Weight: 291.34 g/mol
• Exact Mass: 291.08
• IUPAC Name: 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
• SMILES: CC(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H13N5O2S/c1-8(2)11-14-15-12(20)16(11)13-7-9-5-3-4-6-10(9)17(18)19/h3-8H,1-2H3,(H,15,20)/b13-7-
• InChIKey: NXFAMKWEKFHAER-QPEQYQDCSA-N
• XLogP: 2.85
• TPSA: 89.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.34
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 6002521) is 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?

The InChIKey is NXFAMKWEKFHAER-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8(2)11-14-15-12(20)16(11)13-7-9-5-3-4-6-10(9)17(18)19/h3-8H,1-2H3,(H,15,20)/b13-7-.

What are the key properties of 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?

4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6002521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6002521 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.