4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine

C18H23ClN4O — CID 29151829

IUPAC4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine
SMILESClc1ccccc1-c1cn(C2CCN(C3CCOCC3)CC2)nn1
InChIInChI=1S/C18H23ClN4O/c19-17-4-2-1-3-16(17)18-13-23(21-20-18)15-5-9-22(10-6-15)14-7-11-24-12-8-14/h1-4,13-15H,5-12H2
InChIKeyXHPJJPWQHKVKNT-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.41
Rot. Bonds3

About 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine

4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine (PubChem CID 29151829) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine
PubChem CID29151829
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine
SMILESClc1ccccc1-c1cn(C2CCN(C3CCOCC3)CC2)nn1
InChIInChI=1S/C18H23ClN4O/c19-17-4-2-1-3-16(17)18-13-23(21-20-18)15-5-9-22(10-6-15)14-7-11-24-12-8-14/h1-4,13-15H,5-12H2
InChIKeyXHPJJPWQHKVKNT-UHFFFAOYSA-N
XLogP3.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine (CID 29151829) is 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine is Clc1ccccc1-c1cn(C2CCN(C3CCOCC3)CC2)nn1.
What is the InChIKey of 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is XHPJJPWQHKVKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c19-17-4-2-1-3-16(17)18-13-23(21-20-18)15-5-9-22(10-6-15)14-7-11-24-12-8-14/h1-4,13-15H,5-12H2.
What are the key properties of 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine?
4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 346.86 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 29151829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).