2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole

C24H21N5O — CID 177375970

IUPAC2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
SMILESCc1ccc(Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C24H21N5O/c1-17-6-8-18(9-7-17)14-29-15-20(27-28-29)16-30-21-12-10-19(11-13-21)24-25-22-4-2-3-5-23(22)26-24/h2-13,15H,14,16H2,1H3,(H,25,26)
InChIKeyAGAVIBMWCDGGJT-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.76
Rot. Bonds6

About 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole

2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole (PubChem CID 177375970) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
PubChem CID177375970
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
SMILESCc1ccc(Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C24H21N5O/c1-17-6-8-18(9-7-17)14-29-15-20(27-28-29)16-30-21-12-10-19(11-13-21)24-25-22-4-2-3-5-23(22)26-24/h2-13,15H,14,16H2,1H3,(H,25,26)
InChIKeyAGAVIBMWCDGGJT-UHFFFAOYSA-N
XLogP4.76
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole (CID 177375970) is 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole is Cc1ccc(Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1.
What is the InChIKey of 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
The InChIKey is AGAVIBMWCDGGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-17-6-8-18(9-7-17)14-29-15-20(27-28-29)16-30-21-12-10-19(11-13-21)24-25-22-4-2-3-5-23(22)26-24/h2-13,15H,14,16H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole?
2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole has a molecular weight of 395.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 177375970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).