ethyl 2-butyltetrazole-5-carboxylate

C8H14N4O2 — CID 90325867

IUPACethyl 2-butyltetrazole-5-carboxylate
SMILESCCCCn1nnc(C(=O)OCC)n1
InChIInChI=1S/C8H14N4O2/c1-3-5-6-12-10-7(9-11-12)8(13)14-4-2/h3-6H2,1-2H3
InChIKeyVAWJMHWTZJSRPU-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.65
Rot. Bonds5

About ethyl 2-butyltetrazole-5-carboxylate

ethyl 2-butyltetrazole-5-carboxylate (PubChem CID 90325867) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is ethyl 2-butyltetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyltetrazole-5-carboxylate
PubChem CID90325867
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nameethyl 2-butyltetrazole-5-carboxylate
SMILESCCCCn1nnc(C(=O)OCC)n1
InChIInChI=1S/C8H14N4O2/c1-3-5-6-12-10-7(9-11-12)8(13)14-4-2/h3-6H2,1-2H3
InChIKeyVAWJMHWTZJSRPU-UHFFFAOYSA-N
XLogP0.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyltetrazole-5-carboxylate?
The IUPAC name of ethyl 2-butyltetrazole-5-carboxylate (CID 90325867) is ethyl 2-butyltetrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyltetrazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyltetrazole-5-carboxylate is CCCCn1nnc(C(=O)OCC)n1.
What is the InChIKey of ethyl 2-butyltetrazole-5-carboxylate?
The InChIKey is VAWJMHWTZJSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-5-6-12-10-7(9-11-12)8(13)14-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2-butyltetrazole-5-carboxylate?
ethyl 2-butyltetrazole-5-carboxylate has a molecular weight of 198.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyltetrazole-5-carboxylate is sourced from PubChem (CID 90325867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).