1-[[3-(triazol-1-yl)phenyl]methyl]piperazine

C13H17N5 — CID 117360477

IUPAC1-[[3-(triazol-1-yl)phenyl]methyl]piperazine
SMILESc1cc(CN2CCNCC2)cc(-n2ccnn2)c1
InChIInChI=1S/C13H17N5/c1-2-12(11-17-7-4-14-5-8-17)10-13(3-1)18-9-6-15-16-18/h1-3,6,9-10,14H,4-5,7-8,11H2
InChIKeyYVDUFWLAKUGXLS-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.67
Rot. Bonds3

About 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine

1-[[3-(triazol-1-yl)phenyl]methyl]piperazine (PubChem CID 117360477) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-(triazol-1-yl)phenyl]methyl]piperazine
PubChem CID117360477
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name1-[[3-(triazol-1-yl)phenyl]methyl]piperazine
SMILESc1cc(CN2CCNCC2)cc(-n2ccnn2)c1
InChIInChI=1S/C13H17N5/c1-2-12(11-17-7-4-14-5-8-17)10-13(3-1)18-9-6-15-16-18/h1-3,6,9-10,14H,4-5,7-8,11H2
InChIKeyYVDUFWLAKUGXLS-UHFFFAOYSA-N
XLogP0.67
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine (CID 117360477) is 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine is c1cc(CN2CCNCC2)cc(-n2ccnn2)c1.
What is the InChIKey of 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine?
The InChIKey is YVDUFWLAKUGXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-12(11-17-7-4-14-5-8-17)10-13(3-1)18-9-6-15-16-18/h1-3,6,9-10,14H,4-5,7-8,11H2.
What are the key properties of 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine?
1-[[3-(triazol-1-yl)phenyl]methyl]piperazine has a molecular weight of 243.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(triazol-1-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 117360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).