5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C23H18N8O — CID 123330510

About 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 123330510) has the molecular formula C23H18N8O and a molecular weight of 422.45 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• PubChem CID: 123330510
• Molecular Formula: C23H18N8O
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.16
• IUPAC Name: 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• SMILES: COc1cc(Nc2nc3ncnn3c(-c3ccccc3)c2C#N)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H18N8O/c1-15-12-30(14-26-15)19-9-8-17(10-20(19)32-2)28-22-18(11-24)21(16-6-4-3-5-7-16)31-23(29-22)25-13-27-31/h3-10,12-14H,1-2H3,(H,25,27,28,29)
• InChIKey: JUSJABIFHWETON-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 105.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?

The IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 123330510) is 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

What is the SMILES notation for 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?

The canonical SMILES for 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is COc1cc(Nc2nc3ncnn3c(-c3ccccc3)c2C#N)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?

The InChIKey is JUSJABIFHWETON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O/c1-15-12-30(14-26-15)19-9-8-17(10-20(19)32-2)28-22-18(11-24)21(16-6-4-3-5-7-16)31-23(29-22)25-13-27-31/h3-10,12-14H,1-2H3,(H,25,27,28,29).

What are the key properties of 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?

5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 422.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 123330510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).