3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid

C14H10N4O2 — CID 131955104

IUPAC3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nn[nH]n3)c2)c1
InChIInChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
InChIKeyKEZGIRGXOUGLEM-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.23
Rot. Bonds3

About 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid

3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid (PubChem CID 131955104) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid
PubChem CID131955104
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nn[nH]n3)c2)c1
InChIInChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
InChIKeyKEZGIRGXOUGLEM-UHFFFAOYSA-N
XLogP2.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid (CID 131955104) is 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(-c3nn[nH]n3)c2)c1.
What is the InChIKey of 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid?
The InChIKey is KEZGIRGXOUGLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18).
What are the key properties of 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid?
3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid has a molecular weight of 266.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2H-tetrazol-5-yl)phenyl]benzoic acid is sourced from PubChem (CID 131955104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).