3-(tetrazol-1-yl)benzoic acid

C8H6N4O2 — CID 750220

IUPAC3-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
InChIKeyUNTMKIYQHROFCP-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.36
Rot. Bonds2

About 3-(tetrazol-1-yl)benzoic acid

3-(tetrazol-1-yl)benzoic acid (PubChem CID 750220) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(tetrazol-1-yl)benzoic acid
PubChem CID750220
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name3-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
InChIKeyUNTMKIYQHROFCP-UHFFFAOYSA-N
XLogP0.36
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 753608
4-(1H-1,2,4-Triazol-1-yl)benzoic acid
CID 736531
4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 674161
3-(5-Ethylsulfanyltetrazol-1-yl)benzoic acid
CID 713658
Methyl 3-(1H-tetrazol-1-yl)benzoate
CID 830989
3-(5-Methyl-1H-tetrazol-1-yl)benzoic acid
CID 3155250
(4-Tetrazol-1-yl-phenyl)-acetic acid
CID 841658
2-(4-Fluorophenyl)-2-oxoethyl 3-(1H-tetrazol-1-yl)benzoate
CID 16514762
(1-Oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18080804
Phenacyl 3-(tetrazol-1-yl)benzoate
CID 24818079
2-Chloro-5-(1,2,4-triazol-4-yl)benzoic acid
CID 3163391
4-(4H-1,2,4-triazol-4-yl)benzoic acid
CID 3163581

Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(tetrazol-1-yl)benzoic acid (CID 750220) is 3-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(tetrazol-1-yl)benzoic acid is O=C(O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 3-(tetrazol-1-yl)benzoic acid?
The InChIKey is UNTMKIYQHROFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14).
What are the key properties of 3-(tetrazol-1-yl)benzoic acid?
3-(tetrazol-1-yl)benzoic acid has a molecular weight of 190.16 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 750220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).