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

C32H22N8S — CID 155556613

IUPAC4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cccs3)cc2)nc2nc3ccccc3n12
InChIInChI=1S/C32H22N8S/c1-21-30(31(38-20-33-19-34-38)40(37-21)24-8-3-2-4-9-24)28-18-26(22-13-15-23(16-14-22)29-12-7-17-41-29)36-32-35-25-10-5-6-11-27(25)39(28)32/h2-20H,1H3
InChIKeyCQAQMIAAKHPHTM-UHFFFAOYSA-N
MW550.65 g/mol
LogP7.02
Rot. Bonds5

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

4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole (PubChem CID 155556613) has the molecular formula C32H22N8S and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole
PubChem CID155556613
Molecular FormulaC32H22N8S
Molecular Weight550.65 g/mol
Exact Mass550.17
IUPAC Name4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cccs3)cc2)nc2nc3ccccc3n12
InChIInChI=1S/C32H22N8S/c1-21-30(31(38-20-33-19-34-38)40(37-21)24-8-3-2-4-9-24)28-18-26(22-13-15-23(16-14-22)29-12-7-17-41-29)36-32-35-25-10-5-6-11-27(25)39(28)32/h2-20H,1H3
InChIKeyCQAQMIAAKHPHTM-UHFFFAOYSA-N
XLogP7.02
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole (CID 155556613) is 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[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-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cccs3)cc2)nc2nc3ccccc3n12.
What is the InChIKey of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole?
The InChIKey is CQAQMIAAKHPHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N8S/c1-21-30(31(38-20-33-19-34-38)40(37-21)24-8-3-2-4-9-24)28-18-26(22-13-15-23(16-14-22)29-12-7-17-41-29)36-32-35-25-10-5-6-11-27(25)39(28)32/h2-20H,1H3.
What are the key properties of 4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole?
4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole has a molecular weight of 550.65 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-(4-thiophen-2-ylphenyl)pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 155556613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).