methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate

C16H25N5O3 — CID 55681402

IUPACmethyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CN2CCN(C(=O)CC3CCCC3)CC2)nn1
InChIInChI=1S/C16H25N5O3/c1-24-16(23)14-11-21(18-17-14)12-19-6-8-20(9-7-19)15(22)10-13-4-2-3-5-13/h11,13H,2-10,12H2,1H3
InChIKeyFALSRLGELDEWOR-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.75
Rot. Bonds5

About methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate

methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate (PubChem CID 55681402) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate
PubChem CID55681402
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Namemethyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CN2CCN(C(=O)CC3CCCC3)CC2)nn1
InChIInChI=1S/C16H25N5O3/c1-24-16(23)14-11-21(18-17-14)12-19-6-8-20(9-7-19)15(22)10-13-4-2-3-5-13/h11,13H,2-10,12H2,1H3
InChIKeyFALSRLGELDEWOR-UHFFFAOYSA-N
XLogP0.75
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate (CID 55681402) is methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(CN2CCN(C(=O)CC3CCCC3)CC2)nn1.
What is the InChIKey of methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
The InChIKey is FALSRLGELDEWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-24-16(23)14-11-21(18-17-14)12-19-6-8-20(9-7-19)15(22)10-13-4-2-3-5-13/h11,13H,2-10,12H2,1H3.
What are the key properties of methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate?
methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 55681402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).