4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid

C16H11N7O2 — CID 122190600

IUPAC4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)cc1
InChIInChI=1S/C16H11N7O2/c24-16(25)10-4-6-13(7-5-10)23-9-14(17-22-23)11-2-1-3-12(8-11)15-18-20-21-19-15/h1-9H,(H,24,25)(H,18,19,20,21)
InChIKeyRNJKCENRKSJRLK-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.81
Rot. Bonds4

About 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid

4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 122190600) has the molecular formula C16H11N7O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid
PubChem CID122190600
Molecular FormulaC16H11N7O2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)cc1
InChIInChI=1S/C16H11N7O2/c24-16(25)10-4-6-13(7-5-10)23-9-14(17-22-23)11-2-1-3-12(8-11)15-18-20-21-19-15/h1-9H,(H,24,25)(H,18,19,20,21)
InChIKeyRNJKCENRKSJRLK-UHFFFAOYSA-N
XLogP1.81
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406866
3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585522
4-(5-phenyltriazol-1-yl)benzoic Acid
CID 7996463
4-[4-[4-[(E)-hydroxyiminomethyl]-1-phenylpyrazol-3-yl]-5-methyltriazol-1-yl]benzoic acid
CID 162665221
4-[4-(2-Aminophenyl)triazol-1-yl]benzoic acid
CID 155533403
4-[4-(4-Aminophenyl)triazol-1-yl]benzoic acid
CID 155563033
3-[[4-(4-Aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid
CID 162661334
3-[[4-(4-Aminophenyl)triazol-1-yl]methyl]-5-(2-carboxyphenyl)benzoic acid
CID 162668042
4-[4-[4-(Trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 44561832
4-(4-Phenyltriazol-1-yl)benzoic acid
CID 82369673
3-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211919
4-[4-(3-Aminophenyl)triazol-1-yl]benzoic acid
CID 155544128

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid (CID 122190600) is 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)cc1.
What is the InChIKey of 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is RNJKCENRKSJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O2/c24-16(25)10-4-6-13(7-5-10)23-9-14(17-22-23)11-2-1-3-12(8-11)15-18-20-21-19-15/h1-9H,(H,24,25)(H,18,19,20,21).
What are the key properties of 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid?
4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 333.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2H-tetrazol-5-yl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 122190600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).