2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole

C16H11FN4OS — CID 90643692

IUPAC2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIInChI=1S/C16H11FN4OS/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-23-16-18-14-3-1-2-4-15(14)22-16/h1-9H,10H2
InChIKeyIKKBSTHJSYHHHQ-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.84
Rot. Bonds4

About 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole

2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 90643692) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID90643692
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1
InChIInChI=1S/C16H11FN4OS/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-23-16-18-14-3-1-2-4-15(14)22-16/h1-9H,10H2
InChIKeyIKKBSTHJSYHHHQ-UHFFFAOYSA-N
XLogP3.84
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 90643692) is 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is Fc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is IKKBSTHJSYHHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-11-5-7-13(8-6-11)21-9-12(19-20-21)10-23-16-18-14-3-1-2-4-15(14)22-16/h1-9H,10H2.
What are the key properties of 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 326.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 90643692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).