3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol

C17H22ClFN4O — CID 30853569

IUPAC3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(C2CCN(Cc3cccc(Cl)c3F)CC2)nn1
InChIInChI=1S/C17H22ClFN4O/c18-16-5-1-3-13(17(16)19)11-22-8-6-15(7-9-22)23-12-14(20-21-23)4-2-10-24/h1,3,5,12,15,24H,2,4,6-11H2
InChIKeyQNKFQCWZSZBDQK-UHFFFAOYSA-N
MW352.84 g/mol
LogP2.83
Rot. Bonds6

About 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol

3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol (PubChem CID 30853569) has the molecular formula C17H22ClFN4O and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol
PubChem CID30853569
Molecular FormulaC17H22ClFN4O
Molecular Weight352.84 g/mol
Exact Mass352.15
IUPAC Name3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(C2CCN(Cc3cccc(Cl)c3F)CC2)nn1
InChIInChI=1S/C17H22ClFN4O/c18-16-5-1-3-13(17(16)19)11-22-8-6-15(7-9-22)23-12-14(20-21-23)4-2-10-24/h1,3,5,12,15,24H,2,4,6-11H2
InChIKeyQNKFQCWZSZBDQK-UHFFFAOYSA-N
XLogP2.83
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol (CID 30853569) is 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol is OCCCc1cn(C2CCN(Cc3cccc(Cl)c3F)CC2)nn1.
What is the InChIKey of 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol?
The InChIKey is QNKFQCWZSZBDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O/c18-16-5-1-3-13(17(16)19)11-22-8-6-15(7-9-22)23-12-14(20-21-23)4-2-10-24/h1,3,5,12,15,24H,2,4,6-11H2.
What are the key properties of 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol?
3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol has a molecular weight of 352.84 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]propan-1-ol is sourced from PubChem (CID 30853569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).