1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine

C16H22ClN5 — CID 124593115

IUPAC1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine
SMILESC[C@H](c1ccccc1Cl)N1CCN(Cc2ncnn2C)CC1
InChIInChI=1S/C16H22ClN5/c1-13(14-5-3-4-6-15(14)17)22-9-7-21(8-10-22)11-16-18-12-19-20(16)2/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyPZSOBTYMPHWYAN-CYBMUJFWSA-N
MW319.84 g/mol
LogP2.35
Rot. Bonds4

About 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine

1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine (PubChem CID 124593115) has the molecular formula C16H22ClN5 and a molecular weight of 319.84 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine
PubChem CID124593115
Molecular FormulaC16H22ClN5
Molecular Weight319.84 g/mol
Exact Mass319.16
IUPAC Name1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine
SMILESC[C@H](c1ccccc1Cl)N1CCN(Cc2ncnn2C)CC1
InChIInChI=1S/C16H22ClN5/c1-13(14-5-3-4-6-15(14)17)22-9-7-21(8-10-22)11-16-18-12-19-20(16)2/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyPZSOBTYMPHWYAN-CYBMUJFWSA-N
XLogP2.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine (CID 124593115) is 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine is C[C@H](c1ccccc1Cl)N1CCN(Cc2ncnn2C)CC1.
What is the InChIKey of 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine?
The InChIKey is PZSOBTYMPHWYAN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22ClN5/c1-13(14-5-3-4-6-15(14)17)22-9-7-21(8-10-22)11-16-18-12-19-20(16)2/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine?
1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine has a molecular weight of 319.84 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chlorophenyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine is sourced from PubChem (CID 124593115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).