1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

C12H11ClFN3O2 — CID 107370172

IUPAC1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H11ClFN3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-4-7(13)3-8(14)5-9/h3-6H,1-2H3,(H,18,19)
InChIKeyQXVOZAYORPCLEL-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.88
Rot. Bonds3

About 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid

1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 107370172) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID107370172
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H11ClFN3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-4-7(13)3-8(14)5-9/h3-6H,1-2H3,(H,18,19)
InChIKeyQXVOZAYORPCLEL-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 107370172) is 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is CC(C)c1nc(C(=O)O)nn1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is QXVOZAYORPCLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-4-7(13)3-8(14)5-9/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 283.69 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 107370172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).