N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide

C18H18N6O7 — CID 163160801

About N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide

N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide (PubChem CID 163160801) has the molecular formula C18H18N6O7 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide.

Molecular Properties

• Compound Name: N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide
• PubChem CID: 163160801
• Molecular Formula: C18H18N6O7
• Molecular Weight: 430.38 g/mol
• Exact Mass: 430.12
• IUPAC Name: N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide
• SMILES: COc1ccc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cnc([NH+]([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/h2-7,9,24-27,29H,8H2,1H3,(H,21,28)
• InChIKey: QXGOCVZRLIPHDR-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 189.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	430.38
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide?

The IUPAC name of N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide (CID 163160801) is N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide.

What is the SMILES notation for N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide?

The canonical SMILES for N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide is COc1ccc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cnc([NH+]([O-])O)n1.

What is the InChIKey of N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide?

The InChIKey is QXGOCVZRLIPHDR-UHFFFAOYSA-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/h2-7,9,24-27,29H,8H2,1H3,(H,21,28).

What are the key properties of N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide?

N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide has a molecular weight of 430.38 g/mol, XLogP of -0.38, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide is sourced from PubChem (CID 163160801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).