2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide

C26H24N6O2 — CID 171355539

IUPAC2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C26H24N6O2/c1-2-18-7-11-20(12-8-18)27-25(33)16-32-15-21(30-31-32)17-34-22-13-9-19(10-14-22)26-28-23-5-3-4-6-24(23)29-26/h3-15H,2,16-17H2,1H3,(H,27,33)(H,28,29)
InChIKeyLKXLWAKQSVXRLB-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.60
Rot. Bonds8

About 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide

2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 171355539) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide
PubChem CID171355539
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1
InChIInChI=1S/C26H24N6O2/c1-2-18-7-11-20(12-8-18)27-25(33)16-32-15-21(30-31-32)17-34-22-13-9-19(10-14-22)26-28-23-5-3-4-6-24(23)29-26/h3-15H,2,16-17H2,1H3,(H,27,33)(H,28,29)
InChIKeyLKXLWAKQSVXRLB-UHFFFAOYSA-N
XLogP4.60
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide (CID 171355539) is 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1.
What is the InChIKey of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is LKXLWAKQSVXRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-2-18-7-11-20(12-8-18)27-25(33)16-32-15-21(30-31-32)17-34-22-13-9-19(10-14-22)26-28-23-5-3-4-6-24(23)29-26/h3-15H,2,16-17H2,1H3,(H,27,33)(H,28,29).
What are the key properties of 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide?
2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 452.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]triazol-1-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 171355539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).