1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid

C15H19N3O3 — CID 43516929

IUPAC1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C15H19N3O3/c1-10(2)12-5-4-11(3)14(8-12)21-7-6-18-9-13(15(19)20)16-17-18/h4-5,8-10H,6-7H2,1-3H3,(H,19,20)
InChIKeyNROJWDHFKBYMFU-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.49
Rot. Bonds6

About 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid

1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 43516929) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID43516929
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(C)C)cc1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C15H19N3O3/c1-10(2)12-5-4-11(3)14(8-12)21-7-6-18-9-13(15(19)20)16-17-18/h4-5,8-10H,6-7H2,1-3H3,(H,19,20)
InChIKeyNROJWDHFKBYMFU-UHFFFAOYSA-N
XLogP2.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 65453712
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 43351546
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid
CID 103258044
4-chloro-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618748
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
2-(methylamino)-4-(2-methyl-5-propan-2-ylphenoxy)butanamide
CID 55145298
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-4-pentylpiperazine
CID 67918317

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid (CID 43516929) is 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid is Cc1ccc(C(C)C)cc1OCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is NROJWDHFKBYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)12-5-4-11(3)14(8-12)21-7-6-18-9-13(15(19)20)16-17-18/h4-5,8-10H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43516929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).