3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

C25H27N9O3 — CID 44726943

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 44726943) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 44726943
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: Cc1ccc(COc2ccc(/C=N/NC(=O)c3c(CN4CCCC4)nnn3-c3nonc3N)cc2)cc1
• InChI: InChI=1S/C25H27N9O3/c1-17-4-6-19(7-5-17)16-36-20-10-8-18(9-11-20)14-27-29-25(35)22-21(15-33-12-2-3-13-33)28-32-34(22)24-23(26)30-37-31-24/h4-11,14H,2-3,12-13,15-16H2,1H3,(H2,26,30)(H,29,35)/b27-14+
• InChIKey: YGUPSCBCJNAXAO-MZJWZYIUSA-N
• XLogP: 2.48
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.48
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-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 44726943) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is Cc1ccc(COc2ccc(/C=N/NC(=O)c3c(CN4CCCC4)nnn3-c3nonc3N)cc2)cc1.

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

The InChIKey is YGUPSCBCJNAXAO-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H27N9O3/c1-17-4-6-19(7-5-17)16-36-20-10-8-18(9-11-20)14-27-29-25(35)22-21(15-33-12-2-3-13-33)28-32-34(22)24-23(26)30-37-31-24/h4-11,14H,2-3,12-13,15-16H2,1H3,(H2,26,30)(H,29,35)/b27-14+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 2.48, 9 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-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 44726943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).