1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid

C12H11N3O5 — CID 56766399

IUPAC1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C12H11N3O5/c16-10(17)6-15-9(11(12(18)19)13-14-15)7-20-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)(H,18,19)
InChIKeyMVOPZHZXDUJKPQ-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.64
Rot. Bonds6

About 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid

1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid (PubChem CID 56766399) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
PubChem CID56766399
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C12H11N3O5/c16-10(17)6-15-9(11(12(18)19)13-14-15)7-20-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)(H,18,19)
InChIKeyMVOPZHZXDUJKPQ-UHFFFAOYSA-N
XLogP0.64
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
CID 155813936
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210604
5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
CID 82207177
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82202406
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
CID 82207581
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid (CID 56766399) is 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid is O=C(O)Cn1nnc(C(=O)O)c1COc1ccccc1.
What is the InChIKey of 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid?
The InChIKey is MVOPZHZXDUJKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c16-10(17)6-15-9(11(12(18)19)13-14-15)7-20-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid?
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56766399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).