1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid

C13H15N3O4 — CID 62055401

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(OCCn2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C13H15N3O4/c1-9-12(13(17)18)14-15-16(9)7-8-20-11-5-3-10(19-2)4-6-11/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyUVIPTDMILDOFPH-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.37
Rot. Bonds6

About 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62055401) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62055401
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(OCCn2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C13H15N3O4/c1-9-12(13(17)18)14-15-16(9)7-8-20-11-5-3-10(19-2)4-6-11/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyUVIPTDMILDOFPH-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 82224228
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62054182
3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
CID 94945234
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
prop-2-enyl 5-methyl-1-(2-phenoxyethyl)triazole-4-carboxylate
CID 103114410
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224203
1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
CID 94944606
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid
CID 82224215
4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175198415
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid (CID 62055401) is 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid is COc1ccc(OCCn2nnc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is UVIPTDMILDOFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-12(13(17)18)14-15-16(9)7-8-20-11-5-3-10(19-2)4-6-11/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).