3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

C31H26N8O4 — CID 6174340

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 6174340) has the molecular formula C31H26N8O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 6174340
• Molecular Formula: C31H26N8O4
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.21
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H26N8O4/c1-2-41-26-17-20(15-16-25(26)42-19-23-13-8-12-21-9-6-7-14-24(21)23)18-33-35-31(40)28-27(22-10-4-3-5-11-22)34-38-39(28)30-29(32)36-43-37-30/h3-18H,2,19H2,1H3,(H2,32,36)(H,35,40)/b33-18-
• InChIKey: OTBBAOSRZJVBLF-OHUYPAJKSA-N
• XLogP: 4.79
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.79
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-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (CID 6174340) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is CCOc1cc(/C=N\NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The InChIKey is OTBBAOSRZJVBLF-OHUYPAJKSA-N. The full InChI is InChI=1S/C31H26N8O4/c1-2-41-26-17-20(15-16-25(26)42-19-23-13-8-12-21-9-6-7-14-24(21)23)18-33-35-31(40)28-27(22-10-4-3-5-11-22)34-38-39(28)30-29(32)36-43-37-30/h3-18H,2,19H2,1H3,(H2,32,36)(H,35,40)/b33-18-.

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 4.79, 10 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-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 6174340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).