1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole

C17H21N5 — CID 112718326

IUPAC1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole
SMILESCc1nn(C)c(C)c1CCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H21N5/c1-13-17(14(2)21(3)19-13)10-9-16-12-22(20-18-16)11-15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3
InChIKeyXIAMNAXNEYOHBI-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.46
Rot. Bonds5

About 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole

1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole (PubChem CID 112718326) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole
PubChem CID112718326
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole
SMILESCc1nn(C)c(C)c1CCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H21N5/c1-13-17(14(2)21(3)19-13)10-9-16-12-22(20-18-16)11-15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3
InChIKeyXIAMNAXNEYOHBI-UHFFFAOYSA-N
XLogP2.46
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole?
The IUPAC name of 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole (CID 112718326) is 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole?
The canonical SMILES for 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole is Cc1nn(C)c(C)c1CCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole?
The InChIKey is XIAMNAXNEYOHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-13-17(14(2)21(3)19-13)10-9-16-12-22(20-18-16)11-15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole?
1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole has a molecular weight of 295.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole is sourced from PubChem (CID 112718326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).