3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide

C18H18N6O7 — CID 118491438

About 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide

3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide (PubChem CID 118491438) has the molecular formula C18H18N6O7 and a molecular weight of 430.38 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide
• PubChem CID: 118491438
• Molecular Formula: C18H18N6O7
• Molecular Weight: 430.38 g/mol
• Exact Mass: 430.12
• IUPAC Name: 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide
• SMILES: COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CN=C([N+](=O)[O-])N1
• InChI: InChI=1S/C18H18N6O7/c1-31-15-3-2-10(4-12(15)8-23-9-19-18(22-23)24(29)30)7-20-21-17(28)11-5-13(25)16(27)14(26)6-11/h2-7,25-27H,8-9H2,1H3,(H,19,22)(H,21,28)/b20-7+
• InChIKey: WQKBKKWWASMMBX-IFRROFPPSA-N
• XLogP: 0.49
• TPSA: 182.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.38
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide?

The IUPAC name of 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide (CID 118491438) is 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide?

The canonical SMILES for 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CN=C([N+](=O)[O-])N1.

What is the InChIKey of 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide?

The InChIKey is WQKBKKWWASMMBX-IFRROFPPSA-N. The full InChI is InChI=1S/C18H18N6O7/c1-31-15-3-2-10(4-12(15)8-23-9-19-18(22-23)24(29)30)7-20-21-17(28)11-5-13(25)16(27)14(26)6-11/h2-7,25-27H,8-9H2,1H3,(H,19,22)(H,21,28)/b20-7+.

What are the key properties of 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide?

3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide has a molecular weight of 430.38 g/mol, XLogP of 0.49, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 118491438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).