3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

C12H10FN5OS — CID 33276229

IUPAC3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2coc(-c3cccc(F)c3)n2)n[nH]1
InChIInChI=1S/C12H10FN5OS/c13-8-3-1-2-7(4-8)10-15-9(5-19-10)6-20-12-16-11(14)17-18-12/h1-5H,6H2,(H3,14,16,17,18)
InChIKeyADKJUAHDPHFTHO-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.47
Rot. Bonds4

About 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 33276229) has the molecular formula C12H10FN5OS and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID33276229
Molecular FormulaC12H10FN5OS
Molecular Weight291.31 g/mol
Exact Mass291.06
IUPAC Name3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2coc(-c3cccc(F)c3)n2)n[nH]1
InChIInChI=1S/C12H10FN5OS/c13-8-3-1-2-7(4-8)10-15-9(5-19-10)6-20-12-16-11(14)17-18-12/h1-5H,6H2,(H3,14,16,17,18)
InChIKeyADKJUAHDPHFTHO-UHFFFAOYSA-N
XLogP2.47
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 33276229) is 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2coc(-c3cccc(F)c3)n2)n[nH]1.
What is the InChIKey of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ADKJUAHDPHFTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5OS/c13-8-3-1-2-7(4-8)10-15-9(5-19-10)6-20-12-16-11(14)17-18-12/h1-5H,6H2,(H3,14,16,17,18).
What are the key properties of 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 291.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 33276229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).