3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

C14H11N5 — CID 143720555

IUPAC3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc(-c2nn[nH]n2)c(-c2ccc3c(c2)CN3)c1
InChIInChI=1S/C14H11N5/c1-2-4-12(14-16-18-19-17-14)11(3-1)9-5-6-13-10(7-9)8-15-13/h1-7,15H,8H2,(H,16,17,18,19)
InChIKeyTYDZXSKVCVLJHV-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.46
Rot. Bonds2

About 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 143720555) has the molecular formula C14H11N5 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID143720555
Molecular FormulaC14H11N5
Molecular Weight249.28 g/mol
Exact Mass249.10
IUPAC Name3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc(-c2nn[nH]n2)c(-c2ccc3c(c2)CN3)c1
InChIInChI=1S/C14H11N5/c1-2-4-12(14-16-18-19-17-14)11(3-1)9-5-6-13-10(7-9)8-15-13/h1-7,15H,8H2,(H,16,17,18,19)
InChIKeyTYDZXSKVCVLJHV-UHFFFAOYSA-N
XLogP2.46
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene (CID 143720555) is 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene is c1ccc(-c2nn[nH]n2)c(-c2ccc3c(c2)CN3)c1.
What is the InChIKey of 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is TYDZXSKVCVLJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5/c1-2-4-12(14-16-18-19-17-14)11(3-1)9-5-6-13-10(7-9)8-15-13/h1-7,15H,8H2,(H,16,17,18,19).
What are the key properties of 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 249.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2H-tetrazol-5-yl)phenyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 143720555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).