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

C17H21N9O4 — CID 6889018

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide (PubChem CID 6889018) has the molecular formula C17H21N9O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
• PubChem CID: 6889018
• Molecular Formula: C17H21N9O4
• Molecular Weight: 415.41 g/mol
• Exact Mass: 415.17
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
• SMILES: COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c1OC
• InChI: InChI=1S/C17H21N9O4/c1-25(2)9-11-13(20-24-26(11)16-15(18)22-30-23-16)17(27)21-19-8-10-6-5-7-12(28-3)14(10)29-4/h5-8H,9H2,1-4H3,(H2,18,22)(H,21,27)/b19-8+
• InChIKey: DKZDIUZIXROLHI-UFWORHAWSA-N
• XLogP: 0.08
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.41
LogP ≤ 5	0.08
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-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide (CID 6889018) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide is COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c1OC.

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

The InChIKey is DKZDIUZIXROLHI-UFWORHAWSA-N. The full InChI is InChI=1S/C17H21N9O4/c1-25(2)9-11-13(20-24-26(11)16-15(18)22-30-23-16)17(27)21-19-8-10-6-5-7-12(28-3)14(10)29-4/h5-8H,9H2,1-4H3,(H2,18,22)(H,21,27)/b19-8+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 0.08, 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-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide is sourced from PubChem (CID 6889018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).