4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C23H25N5O2 — CID 77444100

About 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 77444100) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 77444100
• Molecular Formula: C23H25N5O2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.20
• IUPAC Name: 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
• SMILES: Nc1ccc(-c2ccc(-n3c(CC4CCN(C(=O)C5CC5)C4)n[nH]c3=O)cc2)cc1
• InChI: InChI=1S/C23H25N5O2/c24-19-7-3-16(4-8-19)17-5-9-20(10-6-17)28-21(25-26-23(28)30)13-15-11-12-27(14-15)22(29)18-1-2-18/h3-10,15,18H,1-2,11-14,24H2,(H,26,30)
• InChIKey: UBRPQZFYPWNYJW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 97.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 77444100) is 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is Nc1ccc(-c2ccc(-n3c(CC4CCN(C(=O)C5CC5)C4)n[nH]c3=O)cc2)cc1.

What is the InChIKey of 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?

The InChIKey is UBRPQZFYPWNYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-19-7-3-16(4-8-19)17-5-9-20(10-6-17)28-21(25-26-23(28)30)13-15-11-12-27(14-15)22(29)18-1-2-18/h3-10,15,18H,1-2,11-14,24H2,(H,26,30).

What are the key properties of 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?

4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 403.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 77444100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).