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

C18H13FN4OS — CID 16612754

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
SMILESFc1ccc(/C=C/c2nc(SCc3nc4ccccc4o3)n[nH]2)cc1
InChIInChI=1S/C18H13FN4OS/c19-13-8-5-12(6-9-13)7-10-16-21-18(23-22-16)25-11-17-20-14-3-1-2-4-15(14)24-17/h1-10H,11H2,(H,21,22,23)/b10-7+
InChIKeyXPSWGGIJEFLPKD-JXMROGBWSA-N
MW352.39 g/mol
LogP4.55
Rot. Bonds5

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

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole (PubChem CID 16612754) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
PubChem CID16612754
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
SMILESFc1ccc(/C=C/c2nc(SCc3nc4ccccc4o3)n[nH]2)cc1
InChIInChI=1S/C18H13FN4OS/c19-13-8-5-12(6-9-13)7-10-16-21-18(23-22-16)25-11-17-20-14-3-1-2-4-15(14)24-17/h1-10H,11H2,(H,21,22,23)/b10-7+
InChIKeyXPSWGGIJEFLPKD-JXMROGBWSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole (CID 16612754) is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole is Fc1ccc(/C=C/c2nc(SCc3nc4ccccc4o3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is XPSWGGIJEFLPKD-JXMROGBWSA-N. The full InChI is InChI=1S/C18H13FN4OS/c19-13-8-5-12(6-9-13)7-10-16-21-18(23-22-16)25-11-17-20-14-3-1-2-4-15(14)24-17/h1-10H,11H2,(H,21,22,23)/b10-7+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole?
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 352.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 16612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).