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

C12H11ClFN3O2 — CID 43652683

IUPAC1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFN3O2/c1-2-3-10-15-11(12(18)19)16-17(10)9-6-7(13)4-5-8(9)14/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyJIFYZXHUCDPDNS-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.71
Rot. Bonds4

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

1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652683) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652683
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)nn1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFN3O2/c1-2-3-10-15-11(12(18)19)16-17(10)9-6-7(13)4-5-8(9)14/h4-6H,2-3H2,1H3,(H,18,19)
InChIKeyJIFYZXHUCDPDNS-UHFFFAOYSA-N
XLogP2.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid (CID 43652683) is 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is CCCc1nc(C(=O)O)nn1-c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JIFYZXHUCDPDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-2-3-10-15-11(12(18)19)16-17(10)9-6-7(13)4-5-8(9)14/h4-6H,2-3H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid?
1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 283.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).