1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid

C12H11F2N3O2 — CID 21282632

IUPAC1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)nn1)c1c(F)cccc1F
InChIInChI=1S/C12H11F2N3O2/c1-7(11-8(13)3-2-4-9(11)14)5-17-6-10(12(18)19)15-16-17/h2-4,6-7H,5H2,1H3,(H,18,19)
InChIKeyWUVLAJDLSPILFG-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.06
Rot. Bonds4

About 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid

1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid (PubChem CID 21282632) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid
PubChem CID21282632
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid
SMILESCC(Cn1cc(C(=O)O)nn1)c1c(F)cccc1F
InChIInChI=1S/C12H11F2N3O2/c1-7(11-8(13)3-2-4-9(11)14)5-17-6-10(12(18)19)15-16-17/h2-4,6-7H,5H2,1H3,(H,18,19)
InChIKeyWUVLAJDLSPILFG-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid (CID 21282632) is 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid is CC(Cn1cc(C(=O)O)nn1)c1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid?
The InChIKey is WUVLAJDLSPILFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-7(11-8(13)3-2-4-9(11)14)5-17-6-10(12(18)19)15-16-17/h2-4,6-7H,5H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid?
1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 21282632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).