ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate

C12H14N4O3 — CID 79317603

IUPACethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cccc(OC)c1
InChIInChI=1S/C12H14N4O3/c1-3-19-12(17)11-13-14-15-16(11)8-9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3
InChIKeyKOBDRNFSVXXKIG-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.91
Rot. Bonds5

About ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate

ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate (PubChem CID 79317603) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
PubChem CID79317603
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Nameethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cccc(OC)c1
InChIInChI=1S/C12H14N4O3/c1-3-19-12(17)11-13-14-15-16(11)8-9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3
InChIKeyKOBDRNFSVXXKIG-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 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
ethyl 1-[2-(3-methylphenoxy)ethyl]tetrazole-5-carboxylate
CID 79317699
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
ethyl 1-[(1-ethylpyrazol-4-yl)methyl]tetrazole-5-carboxylate
CID 79317933
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 70911574

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate (CID 79317603) is ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1cccc(OC)c1.
What is the InChIKey of ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate?
The InChIKey is KOBDRNFSVXXKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-19-12(17)11-13-14-15-16(11)8-9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate 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 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).