2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C16H11F2N3O2S — CID 2452294

IUPAC2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O2S/c17-10-5-7-11(8-6-10)21-15(12-3-1-2-4-13(12)18)19-20-16(21)24-9-14(22)23/h1-8H,9H2,(H,22,23)
InChIKeyQJNLVEQHAPFSMY-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.39
Rot. Bonds5

About 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2452294) has the molecular formula C16H11F2N3O2S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2452294
Molecular FormulaC16H11F2N3O2S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C16H11F2N3O2S/c17-10-5-7-11(8-6-10)21-15(12-3-1-2-4-13(12)18)19-20-16(21)24-9-14(22)23/h1-8H,9H2,(H,22,23)
InChIKeyQJNLVEQHAPFSMY-UHFFFAOYSA-N
XLogP3.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2452294) is 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QJNLVEQHAPFSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2S/c17-10-5-7-11(8-6-10)21-15(12-3-1-2-4-13(12)18)19-20-16(21)24-9-14(22)23/h1-8H,9H2,(H,22,23).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 347.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2452294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).