ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate

C12H15N5O2 — CID 82227969

IUPACethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2CCN)cc1
InChIInChI=1S/C12H15N5O2/c1-2-19-12(18)9-3-5-10(6-4-9)17-11(7-8-13)14-15-16-17/h3-6H,2,7-8,13H2,1H3
InChIKeyANGXYFXAPNKGSU-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.34
Rot. Bonds5

About ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate

ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate (PubChem CID 82227969) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
PubChem CID82227969
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Nameethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2CCN)cc1
InChIInChI=1S/C12H15N5O2/c1-2-19-12(18)9-3-5-10(6-4-9)17-11(7-8-13)14-15-16-17/h3-6H,2,7-8,13H2,1H3
InChIKeyANGXYFXAPNKGSU-UHFFFAOYSA-N
XLogP0.34
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-phenyltetrazol-5-yl)ethanamine
CID 64981210
propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
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ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate
CID 41068641
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate
CID 94971666
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
ethyl 4-aminobenzoate
CID 2337
2-methyl-4-(5-propyltetrazol-1-yl)benzoic acid
CID 62083269
ethyl 4-[5-[4-methyl-1-(methylamino)cyclohexyl]tetrazol-1-yl]benzoate
CID 30312929

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate (CID 82227969) is ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nnnc2CCN)cc1.
What is the InChIKey of ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
The InChIKey is ANGXYFXAPNKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-19-12(18)9-3-5-10(6-4-9)17-11(7-8-13)14-15-16-17/h3-6H,2,7-8,13H2,1H3.
What are the key properties of ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate?
ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate has a molecular weight of 261.29 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate is sourced from PubChem (CID 82227969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).