ethyl 1-benzyltetrazole-5-carboxylate

C11H12N4O2 — CID 12752368

IUPACethyl 1-benzyltetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccccc1
InChIInChI=1S/C11H12N4O2/c1-2-17-11(16)10-12-13-14-15(10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyBUYFXNQLAQQSEN-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.90
Rot. Bonds4

About ethyl 1-benzyltetrazole-5-carboxylate

ethyl 1-benzyltetrazole-5-carboxylate (PubChem CID 12752368) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 1-benzyltetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyltetrazole-5-carboxylate
PubChem CID12752368
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Nameethyl 1-benzyltetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccccc1
InChIInChI=1S/C11H12N4O2/c1-2-17-11(16)10-12-13-14-15(10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyBUYFXNQLAQQSEN-UHFFFAOYSA-N
XLogP0.90
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyltetrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyltetrazole-5-carboxylate (CID 12752368) is ethyl 1-benzyltetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyltetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyltetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyltetrazole-5-carboxylate?
The InChIKey is BUYFXNQLAQQSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-17-11(16)10-12-13-14-15(10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyltetrazole-5-carboxylate?
ethyl 1-benzyltetrazole-5-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyltetrazole-5-carboxylate is sourced from PubChem (CID 12752368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).