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

C13H14FN3O2 — CID 56828774

IUPAC1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-5-11-12(13(18)19)15-16-17(11)8-9-6-3-4-7-10(9)14/h3-4,6-7H,2,5,8H2,1H3,(H,18,19)
InChIKeySKRAVFKYJIKQOM-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.12
Rot. Bonds5

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

1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 56828774) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID56828774
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-5-11-12(13(18)19)15-16-17(11)8-9-6-3-4-7-10(9)14/h3-4,6-7H,2,5,8H2,1H3,(H,18,19)
InChIKeySKRAVFKYJIKQOM-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054917
1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645782

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (CID 56828774) is 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is SKRAVFKYJIKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-5-11-12(13(18)19)15-16-17(11)8-9-6-3-4-7-10(9)14/h3-4,6-7H,2,5,8H2,1H3,(H,18,19).
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 56828774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).