1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole

C27H28N4O — CID 162654595

IUPAC1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H28N4O/c1-3-9-22(10-4-1)21-31-27(26(28-29-31)23-11-5-2-6-12-23)24-13-15-25(16-14-24)32-20-19-30-17-7-8-18-30/h1-6,9-16H,7-8,17-21H2
InChIKeyWEINNKCCDQMIKL-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.14
Rot. Bonds8

About 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole

1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole (PubChem CID 162654595) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole
PubChem CID162654595
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H28N4O/c1-3-9-22(10-4-1)21-31-27(26(28-29-31)23-11-5-2-6-12-23)24-13-15-25(16-14-24)32-20-19-30-17-7-8-18-30/h1-6,9-16H,7-8,17-21H2
InChIKeyWEINNKCCDQMIKL-UHFFFAOYSA-N
XLogP5.14
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole?
The IUPAC name of 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole (CID 162654595) is 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole.
What is the SMILES notation for 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole?
The canonical SMILES for 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole is c1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole?
The InChIKey is WEINNKCCDQMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-3-9-22(10-4-1)21-31-27(26(28-29-31)23-11-5-2-6-12-23)24-13-15-25(16-14-24)32-20-19-30-17-7-8-18-30/h1-6,9-16H,7-8,17-21H2.
What are the key properties of 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole?
1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole has a molecular weight of 424.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]triazole is sourced from PubChem (CID 162654595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).