1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid

C13H15N3O4 — CID 82207178

IUPAC1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1COc1cccc(OC)c1
InChIInChI=1S/C13H15N3O4/c1-3-16-11(12(13(17)18)14-15-16)8-20-10-6-4-5-9(7-10)19-2/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeySULZJVMFXPQILE-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.58
Rot. Bonds6

About 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid

1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid (PubChem CID 82207178) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
PubChem CID82207178
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1COc1cccc(OC)c1
InChIInChI=1S/C13H15N3O4/c1-3-16-11(12(13(17)18)14-15-16)8-20-10-6-4-5-9(7-10)19-2/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeySULZJVMFXPQILE-UHFFFAOYSA-N
XLogP1.58
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
CID 82207177
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
1-ethyl-5-[(3-methoxyphenoxy)methyl]pyrazol-4-amine
CID 117217960
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-(aminomethyl)-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]triazole-4-carboxylic acid
CID 103121505
5-ethyl-2-[(3-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117098878
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid (CID 82207178) is 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1COc1cccc(OC)c1.
What is the InChIKey of 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid?
The InChIKey is SULZJVMFXPQILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-16-11(12(13(17)18)14-15-16)8-20-10-6-4-5-9(7-10)19-2/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid?
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82207178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).