2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid

C12H13N3O4 — CID 114223201

IUPAC2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid
SMILESCCn1nncc1Oc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H13N3O4/c1-3-15-11(7-13-14-15)19-10-6-8(18-2)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyBPVFBPHNTWSZGF-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.80
Rot. Bonds5

About 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid

2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid (PubChem CID 114223201) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid
PubChem CID114223201
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid
SMILESCCn1nncc1Oc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H13N3O4/c1-3-15-11(7-13-14-15)19-10-6-8(18-2)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyBPVFBPHNTWSZGF-UHFFFAOYSA-N
XLogP1.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-methoxy-2-pyridin-4-yloxybenzoic acid
CID 58236553
2-(4-ethyl-3-oxopyrazin-2-yl)oxy-4-methoxybenzoic acid
CID 62929919
1-(3-ethyltriazol-4-yl)-2-(4-methoxyphenyl)ethanone
CID 114213055
2-[(1-ethylpyrazol-4-yl)methoxy]-4-methoxybenzoic acid
CID 62126311
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-methoxybenzoic acid
CID 62857687
2-(3,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309181
2-[(5-bromo-2-pyridinyl)oxy]-4-methoxybenzoic acid
CID 61395986
4-methoxy-2-(4-methylsulfanylphenoxy)benzoic acid
CID 81308953
4-methoxy-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
CID 66154595
4-methoxy-2-pyrimidin-4-yloxybenzoic acid
CID 55134188

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid?
The IUPAC name of 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid (CID 114223201) is 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid?
The canonical SMILES for 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid is CCn1nncc1Oc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid?
The InChIKey is BPVFBPHNTWSZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-15-11(7-13-14-15)19-10-6-8(18-2)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid?
2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyltriazol-4-yl)oxy-4-methoxybenzoic acid is sourced from PubChem (CID 114223201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).