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

C13H14ClN3O3 — CID 82206761

IUPAC5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)n1nnc(C(=O)O)c1COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O3/c1-8(2)17-11(12(13(18)19)15-16-17)7-20-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyICQOKBXPLHEXHJ-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.79
Rot. Bonds5

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

5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid (PubChem CID 82206761) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid
PubChem CID82206761
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)n1nnc(C(=O)O)c1COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O3/c1-8(2)17-11(12(13(18)19)15-16-17)7-20-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyICQOKBXPLHEXHJ-UHFFFAOYSA-N
XLogP2.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid (CID 82206761) is 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid is CC(C)n1nnc(C(=O)O)c1COc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is ICQOKBXPLHEXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8(2)17-11(12(13(18)19)15-16-17)7-20-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid?
5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82206761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).