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

C16H11FN4OS — CID 9456643

IUPAC2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
SMILESFc1ccccc1-c1nc(SCc2nc3ccccc3o2)n[nH]1
InChIInChI=1S/C16H11FN4OS/c17-11-6-2-1-5-10(11)15-19-16(21-20-15)23-9-14-18-12-7-3-4-8-13(12)22-14/h1-8H,9H2,(H,19,20,21)
InChIKeyPETJDCFSYNYOCK-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.04
Rot. Bonds4

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

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole (PubChem CID 9456643) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
PubChem CID9456643
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
SMILESFc1ccccc1-c1nc(SCc2nc3ccccc3o2)n[nH]1
InChIInChI=1S/C16H11FN4OS/c17-11-6-2-1-5-10(11)15-19-16(21-20-15)23-9-14-18-12-7-3-4-8-13(12)22-14/h1-8H,9H2,(H,19,20,21)
InChIKeyPETJDCFSYNYOCK-UHFFFAOYSA-N
XLogP4.04
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.04
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)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole (CID 9456643) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole is Fc1ccccc1-c1nc(SCc2nc3ccccc3o2)n[nH]1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is PETJDCFSYNYOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-11-6-2-1-5-10(11)15-19-16(21-20-15)23-9-14-18-12-7-3-4-8-13(12)22-14/h1-8H,9H2,(H,19,20,21).
What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 326.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 9456643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).