[(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite

C15H21FN4OS — CID 129314706

IUPAC[(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite
SMILESCNCCc1cn(C(OF)[C@H](C)c2ccc(SC)cc2)nn1
InChIInChI=1S/C15H21FN4OS/c1-11(12-4-6-14(22-3)7-5-12)15(21-16)20-10-13(18-19-20)8-9-17-2/h4-7,10-11,15,17H,8-9H2,1-3H3/t11-,15?/m1/s1
InChIKeyVCBSUUDDCLLUCZ-ZRKZCGFPSA-N
MW324.43 g/mol
LogP2.97
Rot. Bonds8

About [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite

[(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite (PubChem CID 129314706) has the molecular formula C15H21FN4OS and a molecular weight of 324.43 g/mol. Its IUPAC name is [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite.

Molecular Properties

Compound Name[(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite
PubChem CID129314706
Molecular FormulaC15H21FN4OS
Molecular Weight324.43 g/mol
Exact Mass324.14
IUPAC Name[(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite
SMILESCNCCc1cn(C(OF)[C@H](C)c2ccc(SC)cc2)nn1
InChIInChI=1S/C15H21FN4OS/c1-11(12-4-6-14(22-3)7-5-12)15(21-16)20-10-13(18-19-20)8-9-17-2/h4-7,10-11,15,17H,8-9H2,1-3H3/t11-,15?/m1/s1
InChIKeyVCBSUUDDCLLUCZ-ZRKZCGFPSA-N
XLogP2.97
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite?
The IUPAC name of [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite (CID 129314706) is [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite.
What is the SMILES notation for [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite?
The canonical SMILES for [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite is CNCCc1cn(C(OF)[C@H](C)c2ccc(SC)cc2)nn1.
What is the InChIKey of [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite?
The InChIKey is VCBSUUDDCLLUCZ-ZRKZCGFPSA-N. The full InChI is InChI=1S/C15H21FN4OS/c1-11(12-4-6-14(22-3)7-5-12)15(21-16)20-10-13(18-19-20)8-9-17-2/h4-7,10-11,15,17H,8-9H2,1-3H3/t11-,15?/m1/s1.
What are the key properties of [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite?
[(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite has a molecular weight of 324.43 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite is sourced from PubChem (CID 129314706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).