4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole

C18H13FN4OS — CID 31626910

IUPAC4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESFc1ccccc1-c1nc(SCc2coc(-c3ccccc3)n2)n[nH]1
InChIInChI=1S/C18H13FN4OS/c19-15-9-5-4-8-14(15)16-21-18(23-22-16)25-11-13-10-24-17(20-13)12-6-2-1-3-7-12/h1-10H,11H2,(H,21,22,23)
InChIKeyBCLJPJBLGZMTHD-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.56
Rot. Bonds5

About 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole

4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole (PubChem CID 31626910) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
PubChem CID31626910
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESFc1ccccc1-c1nc(SCc2coc(-c3ccccc3)n2)n[nH]1
InChIInChI=1S/C18H13FN4OS/c19-15-9-5-4-8-14(15)16-21-18(23-22-16)25-11-13-10-24-17(20-13)12-6-2-1-3-7-12/h1-10H,11H2,(H,21,22,23)
InChIKeyBCLJPJBLGZMTHD-UHFFFAOYSA-N
XLogP4.56
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole (CID 31626910) is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole is Fc1ccccc1-c1nc(SCc2coc(-c3ccccc3)n2)n[nH]1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The InChIKey is BCLJPJBLGZMTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS/c19-15-9-5-4-8-14(15)16-21-18(23-22-16)25-11-13-10-24-17(20-13)12-6-2-1-3-7-12/h1-10H,11H2,(H,21,22,23).
What are the key properties of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole has a molecular weight of 352.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 31626910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).