4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole

C23H21N7O — CID 56680352

IUPAC4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole
SMILESCOc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H21N7O/c1-17-13-28(16-24-17)22-8-7-19(12-23(22)31-2)21-15-29(27-26-21)14-18-5-3-6-20(11-18)30-10-4-9-25-30/h3-13,15-16H,14H2,1-2H3
InChIKeyIEVDJYMEYPZHBF-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.68
Rot. Bonds6

About 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole

4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole (PubChem CID 56680352) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole
PubChem CID56680352
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole
SMILESCOc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H21N7O/c1-17-13-28(16-24-17)22-8-7-19(12-23(22)31-2)21-15-29(27-26-21)14-18-5-3-6-20(11-18)30-10-4-9-25-30/h3-13,15-16H,14H2,1-2H3
InChIKeyIEVDJYMEYPZHBF-UHFFFAOYSA-N
XLogP3.68
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole?
The IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole (CID 56680352) is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole.
What is the SMILES notation for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole?
The canonical SMILES for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole is COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole?
The InChIKey is IEVDJYMEYPZHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-17-13-28(16-24-17)22-8-7-19(12-23(22)31-2)21-15-29(27-26-21)14-18-5-3-6-20(11-18)30-10-4-9-25-30/h3-13,15-16H,14H2,1-2H3.
What are the key properties of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole?
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole has a molecular weight of 411.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[(3-pyrazol-1-ylphenyl)methyl]triazole is sourced from PubChem (CID 56680352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).