5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid

C11H9N3O5 — CID 82195503

IUPAC5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2cc(CO)nn2)c1
InChIInChI=1S/C11H9N3O5/c15-5-8-4-14(13-12-8)9-2-6(10(16)17)1-7(3-9)11(18)19/h1-4,15H,5H2,(H,16,17)(H,18,19)
InChIKeyRLHNUYNXMJEIBD-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.16
Rot. Bonds4

About 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid

5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 82195503) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID82195503
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2cc(CO)nn2)c1
InChIInChI=1S/C11H9N3O5/c15-5-8-4-14(13-12-8)9-2-6(10(16)17)1-7(3-9)11(18)19/h1-4,15H,5H2,(H,16,17)(H,18,19)
InChIKeyRLHNUYNXMJEIBD-UHFFFAOYSA-N
XLogP0.16
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
CID 102346058
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methanol
CID 10236452
5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 155436742
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 64854550
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 94935925
[1-(6-bromo-3-pyridinyl)triazol-4-yl]methanol
CID 83854134
[1-(4-propylphenyl)triazol-4-yl]methanol
CID 59667719
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938

Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid (CID 82195503) is 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-n2cc(CO)nn2)c1.
What is the InChIKey of 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is RLHNUYNXMJEIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-5-8-4-14(13-12-8)9-2-6(10(16)17)1-7(3-9)11(18)19/h1-4,15H,5H2,(H,16,17)(H,18,19).
What are the key properties of 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 263.21 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 82195503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).