N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide

C25H23N9O — CID 59690004

About N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide

N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 59690004) has the molecular formula C25H23N9O and a molecular weight of 465.52 g/mol. Its IUPAC name is N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide
• PubChem CID: 59690004
• Molecular Formula: C25H23N9O
• Molecular Weight: 465.52 g/mol
• Exact Mass: 465.20
• IUPAC Name: N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide
• SMILES: Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)c2nc3ncccn3n2)C(c2ccccc2)C1
• InChI: InChI=1S/C25H23N9O/c1-18-8-5-6-11-20(18)29-24(28-17-26)32-14-15-33(21(16-32)19-9-3-2-4-10-19)23(35)22-30-25-27-12-7-13-34(25)31-22/h2-13,21H,14-16H2,1H3,(H,28,29)
• InChIKey: KCEPJCOKFOYOQV-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 114.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide?

The IUPAC name of N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide (CID 59690004) is N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide.

What is the SMILES notation for N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide?

The canonical SMILES for N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)c2nc3ncccn3n2)C(c2ccccc2)C1.

What is the InChIKey of N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide?

The InChIKey is KCEPJCOKFOYOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O/c1-18-8-5-6-11-20(18)29-24(28-17-26)32-14-15-33(21(16-32)19-9-3-2-4-10-19)23(35)22-30-25-27-12-7-13-34(25)31-22/h2-13,21H,14-16H2,1H3,(H,28,29).

What are the key properties of N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide?

N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 465.52 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 59690004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).