ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate

C13H16N4O2 — CID 79318081

IUPACethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCc1ccccc1
InChIInChI=1S/C13H16N4O2/c1-2-19-13(18)12-14-15-16-17(12)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyLGMBJXFYSLAPGB-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.48
Rot. Bonds6

About ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate

ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate (PubChem CID 79318081) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
PubChem CID79318081
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCc1ccccc1
InChIInChI=1S/C13H16N4O2/c1-2-19-13(18)12-14-15-16-17(12)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyLGMBJXFYSLAPGB-UHFFFAOYSA-N
XLogP1.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
CID 79318403
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate (CID 79318081) is ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCCc1ccccc1.
What is the InChIKey of ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate?
The InChIKey is LGMBJXFYSLAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-19-13(18)12-14-15-16-17(12)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate?
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79318081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).