ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate

C12H14N4O3 — CID 653651

IUPACethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cccc(OC)c2)n1
InChIInChI=1S/C12H14N4O3/c1-3-19-11(17)8-16-14-12(13-15-16)9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3
InChIKeyWDBHZWFDCQYNAT-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.91
Rot. Bonds5

About ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate

ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate (PubChem CID 653651) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate
PubChem CID653651
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Nameethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cccc(OC)c2)n1
InChIInChI=1S/C12H14N4O3/c1-3-19-11(17)8-16-14-12(13-15-16)9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3
InChIKeyWDBHZWFDCQYNAT-UHFFFAOYSA-N
XLogP0.91
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl [5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetate
CID 1504697
[5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile
CID 605082
2-Benzyl-5-(4-methoxy-phenyl)-2H-tetrazole
CID 6491488
5-(3-methoxyphenyl)-1H-1,2,3,4-tetrazole
CID 3498447
[5-(2-Methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 646836
2-[5-(4-Butoxy-phenyl)-tetrazol-2-yl]-propionic acid ethyl ester
CID 652147
[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-acetic acid cyclohexyl ester
CID 655622
3-[5-(3-Methoxy-phenyl)-tetrazol-2-yl]-propionic acid
CID 655980
[5-(4-Ethoxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 858910
(5-{4-[(2-methylbenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetic acid
CID 2225035
3-[5-(4-Ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile
CID 3184588
{5-[4-(carboxymethoxy)phenyl]-2H-tetrazol-2-yl}acetic acid
CID 972153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate (CID 653651) is ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2cccc(OC)c2)n1.
What is the InChIKey of ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate?
The InChIKey is WDBHZWFDCQYNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-19-11(17)8-16-14-12(13-15-16)9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate?
ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate has a molecular weight of 262.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 653651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).