2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid

C13H15N3O3 — CID 82514233

IUPAC2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid
SMILESCCc1nncn1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C13H15N3O3/c1-3-12-15-14-8-16(12)10-6-9(7-13(17)18)4-5-11(10)19-2/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyVMACVHWBTHMHRW-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.47
Rot. Bonds5

About 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid

2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid (PubChem CID 82514233) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid
PubChem CID82514233
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid
SMILESCCc1nncn1-c1cc(CC(=O)O)ccc1OC
InChIInChI=1S/C13H15N3O3/c1-3-12-15-14-8-16(12)10-6-9(7-13(17)18)4-5-11(10)19-2/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyVMACVHWBTHMHRW-UHFFFAOYSA-N
XLogP1.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetic acid
CID 879607
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
4-(2-methoxy-5-methylphenyl)-3-(2-pyrazol-1-ylethyl)-1,2,4-triazole
CID 56713646
2-[4-(2-methylphenyl)-1,2,4-triazol-3-yl]acetic acid
CID 82393478
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-[2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-5-yl]acetic acid
CID 82142041
4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid
CID 82512656
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]acetic acid
CID 115004769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid (CID 82514233) is 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid is CCc1nncn1-c1cc(CC(=O)O)ccc1OC.
What is the InChIKey of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid?
The InChIKey is VMACVHWBTHMHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-12-15-14-8-16(12)10-6-9(7-13(17)18)4-5-11(10)19-2/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid?
2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 82514233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).