4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole

C28H20N8 — CID 155554292

IUPAC4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccccc2)nc2nc3ccccc3n12
InChIInChI=1S/C28H20N8/c1-19-26(27(34-18-29-17-30-34)36(33-19)21-12-6-3-7-13-21)25-16-23(20-10-4-2-5-11-20)32-28-31-22-14-8-9-15-24(22)35(25)28/h2-18H,1H3
InChIKeyDMKIZLIOUYKUBI-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.29
Rot. Bonds4

About 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole

4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole (PubChem CID 155554292) has the molecular formula C28H20N8 and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole
PubChem CID155554292
Molecular FormulaC28H20N8
Molecular Weight468.52 g/mol
Exact Mass468.18
IUPAC Name4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccccc2)nc2nc3ccccc3n12
InChIInChI=1S/C28H20N8/c1-19-26(27(34-18-29-17-30-34)36(33-19)21-12-6-3-7-13-21)25-16-23(20-10-4-2-5-11-20)32-28-31-22-14-8-9-15-24(22)35(25)28/h2-18H,1H3
InChIKeyDMKIZLIOUYKUBI-UHFFFAOYSA-N
XLogP5.29
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole (CID 155554292) is 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccccc2)nc2nc3ccccc3n12.
What is the InChIKey of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole?
The InChIKey is DMKIZLIOUYKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8/c1-19-26(27(34-18-29-17-30-34)36(33-19)21-12-6-3-7-13-21)25-16-23(20-10-4-2-5-11-20)32-28-31-22-14-8-9-15-24(22)35(25)28/h2-18H,1H3.
What are the key properties of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole?
4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole has a molecular weight of 468.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 155554292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).