1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

C18H23N9O5 — CID 2024271

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 2024271) has the molecular formula C18H23N9O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 2024271
• Molecular Formula: C18H23N9O5
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: COc1cc(OC)c(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c(OC)c1
• InChI: InChI=1S/C18H23N9O5/c1-26(2)9-12-15(21-25-27(12)17-16(19)23-32-24-17)18(28)22-20-8-11-13(30-4)6-10(29-3)7-14(11)31-5/h6-8H,9H2,1-5H3,(H2,19,23)(H,22,28)
• InChIKey: XXPMBSNZVVNQDX-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 2024271) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is COc1cc(OC)c(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c(OC)c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The InChIKey is XXPMBSNZVVNQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O5/c1-26(2)9-12-15(21-25-27(12)17-16(19)23-32-24-17)18(28)22-20-8-11-13(30-4)6-10(29-3)7-14(11)31-5/h6-8H,9H2,1-5H3,(H2,19,23)(H,22,28).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 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)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 2024271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).