4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid

C9H5F2N3O3 — CID 139434991

IUPAC4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C9H5F2N3O3/c10-5-2-1-4(3-6(5)11)17-8-7(9(15)16)12-14-13-8/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyRRNLZNVMGORNPW-UHFFFAOYSA-N
MW241.15 g/mol
LogP1.57
Rot. Bonds3

About 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid

4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid (PubChem CID 139434991) has the molecular formula C9H5F2N3O3 and a molecular weight of 241.15 g/mol. Its IUPAC name is 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid
PubChem CID139434991
Molecular FormulaC9H5F2N3O3
Molecular Weight241.15 g/mol
Exact Mass241.03
IUPAC Name4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C9H5F2N3O3/c10-5-2-1-4(3-6(5)11)17-8-7(9(15)16)12-14-13-8/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyRRNLZNVMGORNPW-UHFFFAOYSA-N
XLogP1.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid (CID 139434991) is 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid?
The InChIKey is RRNLZNVMGORNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O3/c10-5-2-1-4(3-6(5)11)17-8-7(9(15)16)12-14-13-8/h1-3H,(H,15,16)(H,12,13,14).
What are the key properties of 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid?
4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid has a molecular weight of 241.15 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 139434991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).