N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C19H16N6O6 — CID 6264010

About N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6264010) has the molecular formula C19H16N6O6 and a molecular weight of 424.37 g/mol. Its IUPAC name is N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 6264010
• Molecular Formula: C19H16N6O6
• Molecular Weight: 424.37 g/mol
• Exact Mass: 424.11
• IUPAC Name: N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1Cn1cnc([N+](=O)[O-])n1
• InChI: InChI=1S/C19H16N6O6/c1-29-15-4-2-12(6-14(15)9-24-10-20-19(23-24)25(27)28)8-21-22-18(26)13-3-5-16-17(7-13)31-11-30-16/h2-8,10H,9,11H2,1H3,(H,22,26)/b21-8-
• InChIKey: UNSKYWKMAIHTJL-WNFQYIGGSA-N
• XLogP: 1.74
• TPSA: 143.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.37
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
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 N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6264010) is N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1Cn1cnc([N+](=O)[O-])n1.

What is the InChIKey of N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The InChIKey is UNSKYWKMAIHTJL-WNFQYIGGSA-N. The full InChI is InChI=1S/C19H16N6O6/c1-29-15-4-2-12(6-14(15)9-24-10-20-19(23-24)25(27)28)8-21-22-18(26)13-3-5-16-17(7-13)31-11-30-16/h2-8,10H,9,11H2,1H3,(H,22,26)/b21-8-.

What are the key properties of N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 424.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6264010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).