methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate

C11H19N5O2 — CID 103107571

IUPACmethyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCN2CCN(C)CC2)nn1
InChIInChI=1S/C11H19N5O2/c1-14-3-5-15(6-4-14)7-8-16-9-10(12-13-16)11(17)18-2/h9H,3-8H2,1-2H3
InChIKeyGTTRMYIZIVQRGJ-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.69
Rot. Bonds4

About methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate

methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate (PubChem CID 103107571) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
PubChem CID103107571
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Namemethyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCN2CCN(C)CC2)nn1
InChIInChI=1S/C11H19N5O2/c1-14-3-5-15(6-4-14)7-8-16-9-10(12-13-16)11(17)18-2/h9H,3-8H2,1-2H3
InChIKeyGTTRMYIZIVQRGJ-UHFFFAOYSA-N
XLogP-0.69
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate (CID 103107571) is methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate is COC(=O)c1cn(CCN2CCN(C)CC2)nn1.
What is the InChIKey of methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
The InChIKey is GTTRMYIZIVQRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-14-3-5-15(6-4-14)7-8-16-9-10(12-13-16)11(17)18-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate?
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate has a molecular weight of 253.31 g/mol, XLogP of -0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103107571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).