ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate

C13H16N4O3 — CID 79318396

IUPACethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccc(OC)cc1
InChIInChI=1S/C13H16N4O3/c1-3-20-13(18)12-14-15-16-17(12)9-8-10-4-6-11(19-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyXPRVTHGNSGJDGP-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.10
Rot. Bonds6

About ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate

ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate (PubChem CID 79318396) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
PubChem CID79318396
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccc(OC)cc1
InChIInChI=1S/C13H16N4O3/c1-3-20-13(18)12-14-15-16-17(12)9-8-10-4-6-11(19-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyXPRVTHGNSGJDGP-UHFFFAOYSA-N
XLogP1.10
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
CID 79309313
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate (CID 79318396) is ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate?
The InChIKey is XPRVTHGNSGJDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-20-13(18)12-14-15-16-17(12)9-8-10-4-6-11(19-2)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate?
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79318396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).