1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid

C14H17N3O3 — CID 82224228

IUPAC1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1ccc(OCCn2nnc(C(=O)O)c2C)cc1C
InChIInChI=1S/C14H17N3O3/c1-9-4-5-12(8-10(9)2)20-7-6-17-11(3)13(14(18)19)15-16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyGUENLEUVURCWBG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds5

About 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 82224228) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID82224228
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1ccc(OCCn2nnc(C(=O)O)c2C)cc1C
InChIInChI=1S/C14H17N3O3/c1-9-4-5-12(8-10(9)2)20-7-6-17-11(3)13(14(18)19)15-16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyGUENLEUVURCWBG-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62054182
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224203
5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid
CID 82224215
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
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175198415
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid (CID 82224228) is 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid is Cc1ccc(OCCn2nnc(C(=O)O)c2C)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is GUENLEUVURCWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-4-5-12(8-10(9)2)20-7-6-17-11(3)13(14(18)19)15-16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82224228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).