3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine

C15H14ClN7O3 — CID 3098686

About 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine

3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine (PubChem CID 3098686) has the molecular formula C15H14ClN7O3 and a molecular weight of 375.78 g/mol. Its IUPAC name is 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine.

Molecular Properties

• Compound Name: 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine
• PubChem CID: 3098686
• Molecular Formula: C15H14ClN7O3
• Molecular Weight: 375.78 g/mol
• Exact Mass: 375.08
• IUPAC Name: 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine
• SMILES: CCc1nnc(NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n1N
• InChI: InChI=1S/C15H14ClN7O3/c1-2-14-19-21-15(22(14)17)20-18-8-10-4-6-13(26-10)11-5-3-9(23(24)25)7-12(11)16/h3-8H,2,17H2,1H3,(H,20,21)
• InChIKey: OWKKOOYNMVSHNE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.78
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine?

The IUPAC name of 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine (CID 3098686) is 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine.

What is the SMILES notation for 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine?

The canonical SMILES for 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine is CCc1nnc(NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n1N.

What is the InChIKey of 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine?

The InChIKey is OWKKOOYNMVSHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7O3/c1-2-14-19-21-15(22(14)17)20-18-8-10-4-6-13(26-10)11-5-3-9(23(24)25)7-12(11)16/h3-8H,2,17H2,1H3,(H,20,21).

What are the key properties of 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine?

3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine has a molecular weight of 375.78 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 3098686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).