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

C15H12N4O3 — CID 68731287

IUPAC3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2nn[nH]n2)cc(-c2ccccc2CO)c1
InChIInChI=1S/C15H12N4O3/c20-8-9-3-1-2-4-13(9)10-5-11(14-16-18-19-17-14)7-12(6-10)15(21)22/h1-7,20H,8H2,(H,21,22)(H,16,17,18,19)
InChIKeyZMBDFSQDVYALOD-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.72
Rot. Bonds4

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

3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid (PubChem CID 68731287) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid
PubChem CID68731287
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(-c2nn[nH]n2)cc(-c2ccccc2CO)c1
InChIInChI=1S/C15H12N4O3/c20-8-9-3-1-2-4-13(9)10-5-11(14-16-18-19-17-14)7-12(6-10)15(21)22/h1-7,20H,8H2,(H,21,22)(H,16,17,18,19)
InChIKeyZMBDFSQDVYALOD-UHFFFAOYSA-N
XLogP1.72
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Valsartan acid
CID 19388302
3-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid
CID 333942
4-(1H-Tetrazol-5-yl)benzoic acid
CID 323168
2-(1H-1,2,3,4-tetrazol-5-yl)benzoic acid
CID 555192
Benzoic acid, 3-(2-benzyl-2H-tetrazol-5-yl)-
CID 4770985
3-[2-(2-methylbenzyl)-2H-tetrazol-5-yl]benzoic acid
CID 972727
methyl 3-(2H-1,2,3,4-tetrazol-5-yl)benzoate
CID 10536170
2-fluoro-4-(1H-tetrazol-5-yl)benzoic acid
CID 67050019
3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CID 131955104
3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CID 131955105
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzoic acid
CID 68180724
4-[2-(2-methylbenzyl)-2H-tetrazol-5-yl]benzoic acid
CID 1505220

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid (CID 68731287) is 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid is O=C(O)c1cc(-c2nn[nH]n2)cc(-c2ccccc2CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid?
The InChIKey is ZMBDFSQDVYALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-8-9-3-1-2-4-13(9)10-5-11(14-16-18-19-17-14)7-12(6-10)15(21)22/h1-7,20H,8H2,(H,21,22)(H,16,17,18,19).
What are the key properties of 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid?
3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)phenyl]-5-(2H-tetrazol-5-yl)benzoic acid is sourced from PubChem (CID 68731287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).