2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H14FN3O2S — CID 62991227

IUPAC2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cc1ccc(F)cc1)n1cnnc1SCC(=O)O
InChIInChI=1S/C13H14FN3O2S/c1-9(6-10-2-4-11(14)5-3-10)17-8-15-16-13(17)20-7-12(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyKRZXITUGMLECLV-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.40
Rot. Bonds6

About 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62991227) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62991227
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cc1ccc(F)cc1)n1cnnc1SCC(=O)O
InChIInChI=1S/C13H14FN3O2S/c1-9(6-10-2-4-11(14)5-3-10)17-8-15-16-13(17)20-7-12(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeyKRZXITUGMLECLV-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62991227) is 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(Cc1ccc(F)cc1)n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KRZXITUGMLECLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-9(6-10-2-4-11(14)5-3-10)17-8-15-16-13(17)20-7-12(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62991227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).