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

C12H14N4O2 — CID 42883157

IUPACethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cccc(C)c1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-13-14-15-16(11)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
InChIKeyILIABKAGAPRVFY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.21
Rot. Bonds4

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

ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate (PubChem CID 42883157) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate
PubChem CID42883157
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cccc(C)c1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-13-14-15-16(11)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
InChIKeyILIABKAGAPRVFY-UHFFFAOYSA-N
XLogP1.21
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5-phenyl-1H-tetrazol-1-yl)acetate
CID 676942
Ethyl 3-(5-phenyltetrazol-1-yl)propanoate
CID 15007252
2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid
CID 674507
Methyl 2-[5-(4-methylphenyl)-1H-1,2,3,4-tetrazol-1-YL]acetate
CID 15007249
methyl 1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate
CID 13153360
{5-[Morpholin-4-YL(phenyl)methyl]-1H-tetrazol-1-YL}acetic acid
CID 45791295
N-benzyl-N-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]ethanamine
CID 3193414
ethyl 1-benzyl-1H-tetrazole-5-carboxylate
CID 12752368
Methyl 5phenyl-1-tetrazoleacetate
CID 15007244
Ethyl 1-trityltetrazole-5-carboxylate
CID 23354589
Methyl 2-[5-(4-fluorophenyl)tetrazol-1-yl]acetate
CID 15007251
Methyl 2-[5-(3-fluorophenyl)tetrazol-1-yl]acetate
CID 15007281

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate (CID 42883157) is ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1cccc(C)c1.
What is the InChIKey of ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate?
The InChIKey is ILIABKAGAPRVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-18-12(17)11-13-14-15-16(11)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methylphenyl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 42883157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).