ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate

C12H14N4O3 — CID 113365960

IUPACethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccc(CO)cc1
InChIInChI=1S/C12H14N4O3/c1-2-19-12(18)11-13-14-15-16(11)7-9-3-5-10(8-17)6-4-9/h3-6,17H,2,7-8H2,1H3
InChIKeyIPKIHXCLLNJVEE-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.39
Rot. Bonds5

About ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate

ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate (PubChem CID 113365960) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
PubChem CID113365960
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Nameethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccc(CO)cc1
InChIInChI=1S/C12H14N4O3/c1-2-19-12(18)11-13-14-15-16(11)7-9-3-5-10(8-17)6-4-9/h3-6,17H,2,7-8H2,1H3
InChIKeyIPKIHXCLLNJVEE-UHFFFAOYSA-N
XLogP0.39
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate (CID 113365960) is ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1ccc(CO)cc1.
What is the InChIKey of ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate?
The InChIKey is IPKIHXCLLNJVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-19-12(18)11-13-14-15-16(11)7-9-3-5-10(8-17)6-4-9/h3-6,17H,2,7-8H2,1H3.
What are the key properties of ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate?
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 113365960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).