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

C16H17N7O4 — CID 6106054

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

5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 6106054) has the molecular formula C16H17N7O4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

• Compound Name: 5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
• PubChem CID: 6106054
• Molecular Formula: C16H17N7O4
• Molecular Weight: 371.36 g/mol
• Exact Mass: 371.13
• IUPAC Name: 5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
• SMILES: CCc1nnc(N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)n1N
• InChI: InChI=1S/C16H17N7O4/c1-3-15-19-21-16(22(15)17)20-18-9-11-5-7-14(27-11)12-8-10(23(24)25)4-6-13(12)26-2/h4-9H,3,17H2,1-2H3,(H,20,21)/b18-9-
• InChIKey: YGXUIIQZRNHCNG-NVMNQCDNSA-N
• XLogP: 2.18
• TPSA: 146.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.36
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine (CID 6106054) is 5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine.

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

The canonical SMILES for 5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine is CCc1nnc(N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)n1N.

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

The InChIKey is YGXUIIQZRNHCNG-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H17N7O4/c1-3-15-19-21-16(22(15)17)20-18-9-11-5-7-14(27-11)12-8-10(23(24)25)4-6-13(12)26-2/h4-9H,3,17H2,1-2H3,(H,20,21)/b18-9-.

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

5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 371.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-3-N-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 6106054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).