1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

C13H14FN3O2 — CID 103114990

IUPAC1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cc2c(C(=O)O)nnn2CCF)c1
InChIInChI=1S/C13H14FN3O2/c1-9-3-2-4-10(7-9)8-11-12(13(18)19)15-16-17(11)6-5-14/h2-4,7H,5-6,8H2,1H3,(H,18,19)
InChIKeyYXTBTSYTKQVVNU-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.85
Rot. Bonds5

About 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 103114990) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
PubChem CID103114990
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
SMILESCc1cccc(Cc2c(C(=O)O)nnn2CCF)c1
InChIInChI=1S/C13H14FN3O2/c1-9-3-2-4-10(7-9)8-11-12(13(18)19)15-16-17(11)6-5-14/h2-4,7H,5-6,8H2,1H3,(H,18,19)
InChIKeyYXTBTSYTKQVVNU-UHFFFAOYSA-N
XLogP1.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103114900
1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114800
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224892
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-(aminomethyl)-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121776
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid (CID 103114990) is 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid is Cc1cccc(Cc2c(C(=O)O)nnn2CCF)c1.
What is the InChIKey of 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is YXTBTSYTKQVVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-9-3-2-4-10(7-9)8-11-12(13(18)19)15-16-17(11)6-5-14/h2-4,7H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid?
1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103114990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).