ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

C16H19N7O2 — CID 11674535

IUPACethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnn(-c3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C16H19N7O2/c1-2-25-16(24)22-8-6-21(7-9-22)12-15-18-20-23(19-15)14-5-3-4-13(10-14)11-17/h3-5,10H,2,6-9,12H2,1H3
InChIKeyVMGBXXDDLLFQDH-UHFFFAOYSA-N
MW341.38 g/mol
LogP0.81
Rot. Bonds4

About ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 11674535) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID11674535
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Nameethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnn(-c3cccc(C#N)c3)n2)CC1
InChIInChI=1S/C16H19N7O2/c1-2-25-16(24)22-8-6-21(7-9-22)12-15-18-20-23(19-15)14-5-3-4-13(10-14)11-17/h3-5,10H,2,6-9,12H2,1H3
InChIKeyVMGBXXDDLLFQDH-UHFFFAOYSA-N
XLogP0.81
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 11674535) is ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nnn(-c3cccc(C#N)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VMGBXXDDLLFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-2-25-16(24)22-8-6-21(7-9-22)12-15-18-20-23(19-15)14-5-3-4-13(10-14)11-17/h3-5,10H,2,6-9,12H2,1H3.
What are the key properties of ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-cyanophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11674535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).