[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol

C16H21FN4O2 — CID 54640644

IUPAC[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol
SMILESN[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO
InChIInChI=1S/C16H21FN4O2/c17-12-3-1-2-11(8-12)15-9-21(20-19-15)7-6-13-4-5-14(18)16(10-22)23-13/h1-3,8-9,13-14,16,22H,4-7,10,18H2/t13-,14+,16-/m1/s1
InChIKeyBTTZOQWZJWSOIH-IJEWVQPXSA-N
MW320.37 g/mol
LogP1.34
Rot. Bonds5

About [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol

[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol (PubChem CID 54640644) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol
PubChem CID54640644
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol
SMILESN[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO
InChIInChI=1S/C16H21FN4O2/c17-12-3-1-2-11(8-12)15-9-21(20-19-15)7-6-13-4-5-14(18)16(10-22)23-13/h1-3,8-9,13-14,16,22H,4-7,10,18H2/t13-,14+,16-/m1/s1
InChIKeyBTTZOQWZJWSOIH-IJEWVQPXSA-N
XLogP1.34
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol?
The IUPAC name of [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol (CID 54640644) is [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol?
The canonical SMILES for [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol is N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO.
What is the InChIKey of [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol?
The InChIKey is BTTZOQWZJWSOIH-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H21FN4O2/c17-12-3-1-2-11(8-12)15-9-21(20-19-15)7-6-13-4-5-14(18)16(10-22)23-13/h1-3,8-9,13-14,16,22H,4-7,10,18H2/t13-,14+,16-/m1/s1.
What are the key properties of [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol?
[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol has a molecular weight of 320.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]oxan-2-yl]methanol is sourced from PubChem (CID 54640644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).