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

C12H11F2N3O2 — CID 53193041

IUPAC1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1F
InChIInChI=1S/C12H11F2N3O2/c1-2-10-11(12(18)19)15-16-17(10)6-7-3-4-8(13)5-9(7)14/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyAXBYOXXKTKXYDY-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.87
Rot. Bonds4

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

1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 53193041) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID53193041
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1F
InChIInChI=1S/C12H11F2N3O2/c1-2-10-11(12(18)19)15-16-17(10)6-7-3-4-8(13)5-9(7)14/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyAXBYOXXKTKXYDY-UHFFFAOYSA-N
XLogP1.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3-Triazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-phenyl-
CID 560761
v-Triazole-4,5-dicarboxylic acid, 1-benzyl-
CID 427031
5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 15399549
Cgp-47292
CID 10014469
5-cyclopropyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 24274756
1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 49814354
1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 21282615
5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 24278259
1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 2794831
5-Methyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 2804089
1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 6494334
5-methyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 15399548

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid (CID 53193041) is 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is AXBYOXXKTKXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-2-10-11(12(18)19)15-16-17(10)6-7-3-4-8(13)5-9(7)14/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 1.87, 4 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-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 53193041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).