5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole

C22H24N4 — CID 10736249

IUPAC5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole
SMILESC(#Cc1ccc2n[nH]nc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4/c1-2-6-18(7-3-1)16-20-11-14-26(15-12-20)13-5-4-8-19-9-10-21-22(17-19)24-25-23-21/h1-3,6-7,9-10,17,20H,5,11-16H2,(H,23,24,25)
InChIKeyJHFZNZCHZVYZRR-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.65
Rot. Bonds4

About 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole

5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole (PubChem CID 10736249) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole.

Molecular Properties

Compound Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole
PubChem CID10736249
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole
SMILESC(#Cc1ccc2n[nH]nc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4/c1-2-6-18(7-3-1)16-20-11-14-26(15-12-20)13-5-4-8-19-9-10-21-22(17-19)24-25-23-21/h1-3,6-7,9-10,17,20H,5,11-16H2,(H,23,24,25)
InChIKeyJHFZNZCHZVYZRR-UHFFFAOYSA-N
XLogP3.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole?
The IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole (CID 10736249) is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole.
What is the SMILES notation for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole?
The canonical SMILES for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole is C(#Cc1ccc2n[nH]nc2c1)CCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole?
The InChIKey is JHFZNZCHZVYZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4/c1-2-6-18(7-3-1)16-20-11-14-26(15-12-20)13-5-4-8-19-9-10-21-22(17-19)24-25-23-21/h1-3,6-7,9-10,17,20H,5,11-16H2,(H,23,24,25).
What are the key properties of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole?
5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole has a molecular weight of 344.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-2H-benzotriazole is sourced from PubChem (CID 10736249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).