3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine

C18H23ClN4O — CID 123494909

IUPAC3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine
SMILESClC1CNCCC1C1(CCOc2ccc(-c3cn[nH]n3)cc2)CC1
InChIInChI=1S/C18H23ClN4O/c19-16-11-20-9-5-15(16)18(6-7-18)8-10-24-14-3-1-13(2-4-14)17-12-21-23-22-17/h1-4,12,15-16,20H,5-11H2,(H,21,22,23)
InChIKeyBLKHRCBQKVUNPB-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.24
Rot. Bonds6

About 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine

3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine (PubChem CID 123494909) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine.

Molecular Properties

Compound Name3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine
PubChem CID123494909
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine
SMILESClC1CNCCC1C1(CCOc2ccc(-c3cn[nH]n3)cc2)CC1
InChIInChI=1S/C18H23ClN4O/c19-16-11-20-9-5-15(16)18(6-7-18)8-10-24-14-3-1-13(2-4-14)17-12-21-23-22-17/h1-4,12,15-16,20H,5-11H2,(H,21,22,23)
InChIKeyBLKHRCBQKVUNPB-UHFFFAOYSA-N
XLogP3.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine?
The IUPAC name of 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine (CID 123494909) is 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine.
What is the SMILES notation for 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine?
The canonical SMILES for 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine is ClC1CNCCC1C1(CCOc2ccc(-c3cn[nH]n3)cc2)CC1.
What is the InChIKey of 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine?
The InChIKey is BLKHRCBQKVUNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c19-16-11-20-9-5-15(16)18(6-7-18)8-10-24-14-3-1-13(2-4-14)17-12-21-23-22-17/h1-4,12,15-16,20H,5-11H2,(H,21,22,23).
What are the key properties of 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine?
3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine has a molecular weight of 346.86 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine is sourced from PubChem (CID 123494909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).