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

C25H21BrN8O4 — CID 6268127

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 6268127) has the molecular formula C25H21BrN8O4 and a molecular weight of 577.40 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 6268127
• Molecular Formula: C25H21BrN8O4
• Molecular Weight: 577.40 g/mol
• Exact Mass: 576.09
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C25H21BrN8O4/c1-14-21(34(33-29-14)24-23(27)31-38-32-24)25(35)30-28-12-15-10-19(26)22(20(11-15)36-2)37-13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12H,13H2,1-2H3,(H2,27,31)(H,30,35)/b28-12-
• InChIKey: QBVJWJQGCVIBBP-NVJOKUIPSA-N
• XLogP: 3.81
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.40
LogP ≤ 5	3.81
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-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (CID 6268127) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is COc1cc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is QBVJWJQGCVIBBP-NVJOKUIPSA-N. The full InChI is InChI=1S/C25H21BrN8O4/c1-14-21(34(33-29-14)24-23(27)31-38-32-24)25(35)30-28-12-15-10-19(26)22(20(11-15)36-2)37-13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12H,13H2,1-2H3,(H2,27,31)(H,30,35)/b28-12-.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 577.40 g/mol, XLogP of 3.81, 8 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-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 6268127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).