2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide

C18H15F3N8O5 — CID 6896601

About 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide (PubChem CID 6896601) has the molecular formula C18H15F3N8O5 and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 6896601
• Molecular Formula: C18H15F3N8O5
• Molecular Weight: 480.36 g/mol
• Exact Mass: 480.11
• IUPAC Name: 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cn2nnnc2N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H15F3N8O5/c1-33-15-6-10(8-23-24-16(30)9-28-17(22)25-26-27-28)2-4-14(15)34-13-5-3-11(18(19,20)21)7-12(13)29(31)32/h2-8H,9H2,1H3,(H,24,30)(H2,22,25,27)/b23-8+
• InChIKey: GXMLGQVPJNQARC-LIMNOBDPSA-N
• XLogP: 2.13
• TPSA: 172.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide (CID 6896601) is 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2nnnc2N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?

The InChIKey is GXMLGQVPJNQARC-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H15F3N8O5/c1-33-15-6-10(8-23-24-16(30)9-28-17(22)25-26-27-28)2-4-14(15)34-13-5-3-11(18(19,20)21)7-12(13)29(31)32/h2-8H,9H2,1H3,(H,24,30)(H2,22,25,27)/b23-8+.

What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?

2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide has a molecular weight of 480.36 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-aminotetrazol-1-yl)-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6896601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).