1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide

C16H18N8O5 — CID 6110669

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide (PubChem CID 6110669) has the molecular formula C16H18N8O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
• PubChem CID: 6110669
• Molecular Formula: C16H18N8O5
• Molecular Weight: 402.37 g/mol
• Exact Mass: 402.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
• SMILES: COCc1c(C(=O)N/N=C\c2cccc(OC)c2OC)nnn1-c1nonc1N
• InChI: InChI=1S/C16H18N8O5/c1-26-8-10-12(19-23-24(10)15-14(17)21-29-22-15)16(25)20-18-7-9-5-4-6-11(27-2)13(9)28-3/h4-7H,8H2,1-3H3,(H2,17,21)(H,20,25)/b18-7-
• InChIKey: STZCWTBFUUFZEG-WSVATBPTSA-N
• XLogP: 0.16
• TPSA: 164.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.37
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide (CID 6110669) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide is COCc1c(C(=O)N/N=C\c2cccc(OC)c2OC)nnn1-c1nonc1N.

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

The InChIKey is STZCWTBFUUFZEG-WSVATBPTSA-N. The full InChI is InChI=1S/C16H18N8O5/c1-26-8-10-12(19-23-24(10)15-14(17)21-29-22-15)16(25)20-18-7-9-5-4-6-11(27-2)13(9)28-3/h4-7H,8H2,1-3H3,(H2,17,21)(H,20,25)/b18-7-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide has a molecular weight of 402.37 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 6110669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).