1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine

C16H22ClN5O — CID 135022774

IUPAC1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine
SMILESClc1cccc(-c2cn(CCOCCN3CCNCC3)nn2)c1
InChIInChI=1S/C16H22ClN5O/c17-15-3-1-2-14(12-15)16-13-22(20-19-16)9-11-23-10-8-21-6-4-18-5-7-21/h1-3,12-13,18H,4-11H2
InChIKeyKOIVYWSVRMUUPT-UHFFFAOYSA-N
MW335.84 g/mol
LogP1.52
Rot. Bonds7

About 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine

1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine (PubChem CID 135022774) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine
PubChem CID135022774
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine
SMILESClc1cccc(-c2cn(CCOCCN3CCNCC3)nn2)c1
InChIInChI=1S/C16H22ClN5O/c17-15-3-1-2-14(12-15)16-13-22(20-19-16)9-11-23-10-8-21-6-4-18-5-7-21/h1-3,12-13,18H,4-11H2
InChIKeyKOIVYWSVRMUUPT-UHFFFAOYSA-N
XLogP1.52
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
CID 16191957
2-(3-chlorophenyl)-2-morpholin-4-yl-N-(pyridin-2-ylmethyl)ethanamine
CID 72144965
N-[(3,4-dichlorophenyl)methyl]-1-(2-morpholin-4-ylethyl)pyrazol-4-amine
CID 75393135
2-N-[(4-chlorophenyl)methyl]-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
CID 162644267
2-N-[(2-chlorophenyl)methyl]-1-N-methyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
CID 162664341
4-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholine
CID 72910161
(3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide
CID 97126014
2-[2-[2-[2-(4-Phenyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 134957558
4-[2-[4-(4-Fluorophenyl)triazol-1-yl]ethyl]morpholine
CID 50852595
4-[3-[4-(4-Fluorophenyl)triazol-1-yl]propyl]morpholine
CID 50852612
N-[[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66192683
N-[[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207054

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine?
The IUPAC name of 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine (CID 135022774) is 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine.
What is the SMILES notation for 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine?
The canonical SMILES for 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine is Clc1cccc(-c2cn(CCOCCN3CCNCC3)nn2)c1.
What is the InChIKey of 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine?
The InChIKey is KOIVYWSVRMUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c17-15-3-1-2-14(12-15)16-13-22(20-19-16)9-11-23-10-8-21-6-4-18-5-7-21/h1-3,12-13,18H,4-11H2.
What are the key properties of 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine?
1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine has a molecular weight of 335.84 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(3-chlorophenyl)triazol-1-yl]ethoxy]ethyl]piperazine is sourced from PubChem (CID 135022774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).