[3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate

C12H8N4O2S — CID 855911

IUPAC[3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cccs1
InChIInChI=1S/C12H8N4O2S/c17-12(11-5-2-6-19-11)18-10-4-1-3-9(7-10)16-8-13-14-15-16/h1-8H
InChIKeyXEDUTKKKSSOSNO-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.94
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate

[3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate (PubChem CID 855911) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate
PubChem CID855911
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name[3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cccs1
InChIInChI=1S/C12H8N4O2S/c17-12(11-5-2-6-19-11)18-10-4-1-3-9(7-10)16-8-13-14-15-16/h1-8H
InChIKeyXEDUTKKKSSOSNO-UHFFFAOYSA-N
XLogP1.94
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate (CID 855911) is [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate is O=C(Oc1cccc(-n2cnnn2)c1)c1cccs1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is XEDUTKKKSSOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c17-12(11-5-2-6-19-11)18-10-4-1-3-9(7-10)16-8-13-14-15-16/h1-8H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate?
[3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 272.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 855911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).