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

C16H11FN4OS — CID 90643681

IUPAC2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIInChI=1S/C16H11FN4OS/c17-12-5-1-3-7-14(12)21-9-11(19-20-21)10-23-16-18-13-6-2-4-8-15(13)22-16/h1-9H,10H2
InChIKeyYOUTVOXKKLOMJX-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.84
Rot. Bonds4

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

2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 90643681) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID90643681
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
InChIInChI=1S/C16H11FN4OS/c17-12-5-1-3-7-14(12)21-9-11(19-20-21)10-23-16-18-13-6-2-4-8-15(13)22-16/h1-9H,10H2
InChIKeyYOUTVOXKKLOMJX-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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Related Compounds

2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643682
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
CID 155814310
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1200847
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one
CID 166450510
2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3-benzoxazole
CID 52830012
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 86901787
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 39411765
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 32758499

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 90643681) is 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is Fc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1.
What is the InChIKey of 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is YOUTVOXKKLOMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-12-5-1-3-7-14(12)21-9-11(19-20-21)10-23-16-18-13-6-2-4-8-15(13)22-16/h1-9H,10H2.
What are the key properties of 2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[1-(2-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-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 90643681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).