3-(2-benzyltetrazol-5-yl)benzoic acid

C15H12N4O2 — CID 4770985

IUPAC3-(2-benzyltetrazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
InChIInChI=1S/C15H12N4O2/c20-15(21)13-8-4-7-12(9-13)14-16-18-19(17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,20,21)
InChIKeyTXHXPDAASUUSMM-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.09
Rot. Bonds4

About 3-(2-benzyltetrazol-5-yl)benzoic acid

3-(2-benzyltetrazol-5-yl)benzoic acid (PubChem CID 4770985) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-(2-benzyltetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-benzyltetrazol-5-yl)benzoic acid
PubChem CID4770985
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name3-(2-benzyltetrazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
InChIInChI=1S/C15H12N4O2/c20-15(21)13-8-4-7-12(9-13)14-16-18-19(17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,20,21)
InChIKeyTXHXPDAASUUSMM-UHFFFAOYSA-N
XLogP2.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyltetrazol-5-yl)benzoic acid?
The IUPAC name of 3-(2-benzyltetrazol-5-yl)benzoic acid (CID 4770985) is 3-(2-benzyltetrazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(2-benzyltetrazol-5-yl)benzoic acid?
The canonical SMILES for 3-(2-benzyltetrazol-5-yl)benzoic acid is O=C(O)c1cccc(-c2nnn(Cc3ccccc3)n2)c1.
What is the InChIKey of 3-(2-benzyltetrazol-5-yl)benzoic acid?
The InChIKey is TXHXPDAASUUSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-15(21)13-8-4-7-12(9-13)14-16-18-19(17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,20,21).
What are the key properties of 3-(2-benzyltetrazol-5-yl)benzoic acid?
3-(2-benzyltetrazol-5-yl)benzoic acid has a molecular weight of 280.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyltetrazol-5-yl)benzoic acid is sourced from PubChem (CID 4770985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).