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

C15H16N8O4 — CID 3373013

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 3373013) has the molecular formula C15H16N8O4 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 3373013
• Molecular Formula: C15H16N8O4
• Molecular Weight: 372.35 g/mol
• Exact Mass: 372.13
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: COc1ccc(OC)c(C=NNC(=O)c2c(C)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C15H16N8O4/c1-8-12(23(22-18-8)14-13(16)20-27-21-14)15(24)19-17-7-9-6-10(25-2)4-5-11(9)26-3/h4-7H,1-3H3,(H2,16,20)(H,19,24)
• InChIKey: OZTBDDYEAIWHIW-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.35
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 3373013) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is COc1ccc(OC)c(C=NNC(=O)c2c(C)nnn2-c2nonc2N)c1.

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

The InChIKey is OZTBDDYEAIWHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O4/c1-8-12(23(22-18-8)14-13(16)20-27-21-14)15(24)19-17-7-9-6-10(25-2)4-5-11(9)26-3/h4-7H,1-3H3,(H2,16,20)(H,19,24).

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 372.35 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 3373013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).