1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide

C18H22N10O4 — CID 135909200

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide (PubChem CID 135909200) has the molecular formula C18H22N10O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide
• PubChem CID: 135909200
• Molecular Formula: C18H22N10O4
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide
• SMILES: CN1CCN(Cc2c(C(=O)N/N=C\c3ccc(O)c(O)c3)nnn2-c2nonc2N)CC1
• InChI: InChI=1S/C18H22N10O4/c1-26-4-6-27(7-5-26)10-12-15(21-25-28(12)17-16(19)23-32-24-17)18(31)22-20-9-11-2-3-13(29)14(30)8-11/h2-3,8-9,29-30H,4-7,10H2,1H3,(H2,19,23)(H,22,31)/b20-9-
• InChIKey: MXFKZMYFLGKSJA-UKWGHVSLSA-N
• XLogP: -0.85
• TPSA: 184.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide (CID 135909200) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide is CN1CCN(Cc2c(C(=O)N/N=C\c3ccc(O)c(O)c3)nnn2-c2nonc2N)CC1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

The InChIKey is MXFKZMYFLGKSJA-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H22N10O4/c1-26-4-6-27(7-5-26)10-12-15(21-25-28(12)17-16(19)23-32-24-17)18(31)22-20-9-11-2-3-13(29)14(30)8-11/h2-3,8-9,29-30H,4-7,10H2,1H3,(H2,19,23)(H,22,31)/b20-9-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide has a molecular weight of 442.44 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 135909200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).