benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride

C15H15ClN4O3 — CID 174444914

IUPACbenzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride
SMILESO=C(O)c1ccccc1.Oc1cccc(Cc2[nH]nn[nH+]2)c1.[Cl-]
InChIInChI=1S/C8H8N4O.C7H6O2.ClH/c13-7-3-1-2-6(4-7)5-8-9-11-12-10-8;8-7(9)6-4-2-1-3-5-6;/h1-4,13H,5H2,(H,9,10,11,12);1-5H,(H,8,9);1H
InChIKeyMLTZDBJTQUSRLB-UHFFFAOYSA-N
MW334.76 g/mol
LogP-1.70
Rot. Bonds3

About benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride

benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride (PubChem CID 174444914) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride.

Molecular Properties

Compound Namebenzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride
PubChem CID174444914
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Namebenzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride
SMILESO=C(O)c1ccccc1.Oc1cccc(Cc2[nH]nn[nH+]2)c1.[Cl-]
InChIInChI=1S/C8H8N4O.C7H6O2.ClH/c13-7-3-1-2-6(4-7)5-8-9-11-12-10-8;8-7(9)6-4-2-1-3-5-6;/h1-4,13H,5H2,(H,9,10,11,12);1-5H,(H,8,9);1H
InChIKeyMLTZDBJTQUSRLB-UHFFFAOYSA-N
XLogP-1.70
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3-diol;benzoic acid
CID 53446063
5-[(3-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093007
1-(3-hydroxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 56974178
CID 174830791
CID 174830791
CID 66671873
CID 66671873
3-hydroxybenzoic acid;hydrochloride
CID 118389750
benzene-1,3,5-triol;benzoic acid
CID 71381756
3-[(3-phenyl-1H-pyrazol-5-yl)methyl]phenol
CID 91248894
3-[(3-hydroxyphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96609565
3-[(3-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62388791
2-[(3-hydroxyphenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 131988896
benzene-1,4-diol;benzoic acid
CID 67019242

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride?
The IUPAC name of benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride (CID 174444914) is benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride.
What is the SMILES notation for benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride?
The canonical SMILES for benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride is O=C(O)c1ccccc1.Oc1cccc(Cc2[nH]nn[nH+]2)c1.[Cl-].
What is the InChIKey of benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride?
The InChIKey is MLTZDBJTQUSRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O.C7H6O2.ClH/c13-7-3-1-2-6(4-7)5-8-9-11-12-10-8;8-7(9)6-4-2-1-3-5-6;/h1-4,13H,5H2,(H,9,10,11,12);1-5H,(H,8,9);1H.
What are the key properties of benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride?
benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride has a molecular weight of 334.76 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-(1H-tetrazol-4-ium-5-ylmethyl)phenol;chloride is sourced from PubChem (CID 174444914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).