2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid

C14H17N3O3 — CID 103431008

IUPAC2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid
SMILESCOCCn1cnnc1-c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9-4-5-10(2)12(14(18)19)11(9)13-16-15-8-17(13)6-7-20-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyLFQLJPGNBKBYHJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid

2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid (PubChem CID 103431008) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid
PubChem CID103431008
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid
SMILESCOCCn1cnnc1-c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9-4-5-10(2)12(14(18)19)11(9)13-16-15-8-17(13)6-7-20-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyLFQLJPGNBKBYHJ-UHFFFAOYSA-N
XLogP1.91
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
CID 55108013
ethyl 4-(2-methoxyethyl)-1,2,4-triazole-3-carboxylate
CID 63356235
2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431010
3-(2-fluoro-6-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393517
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline
CID 63112611
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-methylthiophen-3-amine
CID 114916524
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiophen-3-amine
CID 62709711
4-(2-methoxyethyl)-3-thiophen-3-yl-1,2,4-triazole
CID 115393515
3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812983
1-(2-methoxyethyl)-6-oxo-4-propylpyrimidine-5-carboxylic acid
CID 165477714
4-(2-methoxyethyl)-3-(3-methylimidazol-4-yl)-1,2,4-triazole
CID 103512409
4-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N,3-dimethyl-1,2-thiazol-5-amine
CID 79392422

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid (CID 103431008) is 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid is COCCn1cnnc1-c1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid?
The InChIKey is LFQLJPGNBKBYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-4-5-10(2)12(14(18)19)11(9)13-16-15-8-17(13)6-7-20-3/h4-5,8H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid?
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103431008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).