1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine

C14H17N5O2 — CID 56772168

IUPAC1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine
SMILESc1cc2c(cc1-n1nncc1CN1CCNCC1)OCO2
InChIInChI=1S/C14H17N5O2/c1-2-13-14(21-10-20-13)7-11(1)19-12(8-16-17-19)9-18-5-3-15-4-6-18/h1-2,7-8,15H,3-6,9-10H2
InChIKeyOGSQACUQBDBNIV-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.40
Rot. Bonds3

About 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine

1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine (PubChem CID 56772168) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine
PubChem CID56772168
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine
SMILESc1cc2c(cc1-n1nncc1CN1CCNCC1)OCO2
InChIInChI=1S/C14H17N5O2/c1-2-13-14(21-10-20-13)7-11(1)19-12(8-16-17-19)9-18-5-3-15-4-6-18/h1-2,7-8,15H,3-6,9-10H2
InChIKeyOGSQACUQBDBNIV-UHFFFAOYSA-N
XLogP0.40
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine?
The IUPAC name of 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine (CID 56772168) is 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine is c1cc2c(cc1-n1nncc1CN1CCNCC1)OCO2.
What is the InChIKey of 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine?
The InChIKey is OGSQACUQBDBNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-13-14(21-10-20-13)7-11(1)19-12(8-16-17-19)9-18-5-3-15-4-6-18/h1-2,7-8,15H,3-6,9-10H2.
What are the key properties of 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine?
1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine has a molecular weight of 287.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3-benzodioxol-5-yl)triazol-4-yl]methyl]piperazine is sourced from PubChem (CID 56772168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).