3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol

C15H12FN3O2S — CID 141025311

IUPAC3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
SMILESOC(C=Cc1ccc(Sc2ccc(F)cc2)o1)c1ncn[nH]1
InChIInChI=1S/C15H12FN3O2S/c16-10-1-5-12(6-2-10)22-14-8-4-11(21-14)3-7-13(20)15-17-9-18-19-15/h1-9,13,20H,(H,17,18,19)
InChIKeyYNXHAKRYWGOCIF-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.43
Rot. Bonds5

About 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol

3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol (PubChem CID 141025311) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
PubChem CID141025311
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol
SMILESOC(C=Cc1ccc(Sc2ccc(F)cc2)o1)c1ncn[nH]1
InChIInChI=1S/C15H12FN3O2S/c16-10-1-5-12(6-2-10)22-14-8-4-11(21-14)3-7-13(20)15-17-9-18-19-15/h1-9,13,20H,(H,17,18,19)
InChIKeyYNXHAKRYWGOCIF-UHFFFAOYSA-N
XLogP3.43
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
The IUPAC name of 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol (CID 141025311) is 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol is OC(C=Cc1ccc(Sc2ccc(F)cc2)o1)c1ncn[nH]1.
What is the InChIKey of 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
The InChIKey is YNXHAKRYWGOCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c16-10-1-5-12(6-2-10)22-14-8-4-11(21-14)3-7-13(20)15-17-9-18-19-15/h1-9,13,20H,(H,17,18,19).
What are the key properties of 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol?
3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol has a molecular weight of 317.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 141025311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).