3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

C19H23N9O4 — CID 44726945

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 44726945) has the molecular formula C19H23N9O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• PubChem CID: 44726945
• Molecular Formula: C19H23N9O4
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.19
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• SMILES: CCOc1ccccc1/C=N/NC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N
• InChI: InChI=1S/C19H23N9O4/c1-2-31-15-6-4-3-5-13(15)11-21-23-19(29)16-14(12-27-7-9-30-10-8-27)22-26-28(16)18-17(20)24-32-25-18/h3-6,11H,2,7-10,12H2,1H3,(H2,20,24)(H,23,29)/b21-11+
• InChIKey: CGWUDVNJPOZKSL-SRZZPIQSSA-N
• XLogP: 0.23
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	0.23
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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (CID 44726945) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is CCOc1ccccc1/C=N/NC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N.

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

The InChIKey is CGWUDVNJPOZKSL-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H23N9O4/c1-2-31-15-6-4-3-5-13(15)11-21-23-19(29)16-14(12-27-7-9-30-10-8-27)22-26-28(16)18-17(20)24-32-25-18/h3-6,11H,2,7-10,12H2,1H3,(H2,20,24)(H,23,29)/b21-11+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 44726945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).