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

C13H13F2N3O2 — CID 53193049

IUPAC1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-2-3-11-12(13(19)20)16-17-18(11)7-8-4-5-9(14)6-10(8)15/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyYLEHPLTYZSJYBR-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.26
Rot. Bonds5

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

1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 53193049) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID53193049
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c1-2-3-11-12(13(19)20)16-17-18(11)7-8-4-5-9(14)6-10(8)15/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyYLEHPLTYZSJYBR-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
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
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid (CID 53193049) is 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is YLEHPLTYZSJYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-2-3-11-12(13(19)20)16-17-18(11)7-8-4-5-9(14)6-10(8)15/h4-6H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 53193049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).