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

C13H14FN3O2 — CID 55030141

IUPAC1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C13H14FN3O2/c1-8(2)12-11(13(18)19)15-16-17(12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyUYZHTCBPABEKLA-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.29
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 55030141) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID55030141
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C13H14FN3O2/c1-8(2)12-11(13(18)19)15-16-17(12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyUYZHTCBPABEKLA-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 115984150
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 55030141) is 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is UYZHTCBPABEKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8(2)12-11(13(18)19)15-16-17(12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 55030141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).