1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid

C14H16ClN3O3 — CID 62061098

IUPAC1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCOc1ccccc1Cl
InChIInChI=1S/C14H16ClN3O3/c1-9(2)13-12(14(19)20)16-17-18(13)7-8-21-11-6-4-3-5-10(11)15/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyQVYTXQZKRYEPCE-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.83
Rot. Bonds6

About 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62061098) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62061098
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CCOc1ccccc1Cl
InChIInChI=1S/C14H16ClN3O3/c1-9(2)13-12(14(19)20)16-17-18(13)7-8-21-11-6-4-3-5-10(11)15/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyQVYTXQZKRYEPCE-UHFFFAOYSA-N
XLogP2.83
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
CID 79542152
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493
5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62059638
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
CID 79542744
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 115984150
1-[3-(dimethylamino)-3-oxopropyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054353
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62061098) is 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CCOc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is QVYTXQZKRYEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-9(2)13-12(14(19)20)16-17-18(13)7-8-21-11-6-4-3-5-10(11)15/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62061098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).