(5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol

C15H18FN3O4 — CID 142472003

IUPAC(5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol
SMILESOC1COCC(O)C(n2cc(-c3cccc(F)c3)nn2)[C@@H](O)C1
InChIInChI=1S/C15H18FN3O4/c16-10-3-1-2-9(4-10)12-6-19(18-17-12)15-13(21)5-11(20)7-23-8-14(15)22/h1-4,6,11,13-15,20-22H,5,7-8H2/t11?,13-,14?,15?/m0/s1
InChIKeyLEXXTBLHIQLHPP-MUJDFKBOSA-N
MW323.32 g/mol
LogP0.13
Rot. Bonds2

About (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol

(5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol (PubChem CID 142472003) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol.

Molecular Properties

Compound Name(5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol
PubChem CID142472003
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name(5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol
SMILESOC1COCC(O)C(n2cc(-c3cccc(F)c3)nn2)[C@@H](O)C1
InChIInChI=1S/C15H18FN3O4/c16-10-3-1-2-9(4-10)12-6-19(18-17-12)15-13(21)5-11(20)7-23-8-14(15)22/h1-4,6,11,13-15,20-22H,5,7-8H2/t11?,13-,14?,15?/m0/s1
InChIKeyLEXXTBLHIQLHPP-MUJDFKBOSA-N
XLogP0.13
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol?
The IUPAC name of (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol (CID 142472003) is (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol.
What is the SMILES notation for (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol?
The canonical SMILES for (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol is OC1COCC(O)C(n2cc(-c3cccc(F)c3)nn2)[C@@H](O)C1.
What is the InChIKey of (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol?
The InChIKey is LEXXTBLHIQLHPP-MUJDFKBOSA-N. The full InChI is InChI=1S/C15H18FN3O4/c16-10-3-1-2-9(4-10)12-6-19(18-17-12)15-13(21)5-11(20)7-23-8-14(15)22/h1-4,6,11,13-15,20-22H,5,7-8H2/t11?,13-,14?,15?/m0/s1.
What are the key properties of (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol?
(5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol has a molecular weight of 323.32 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[4-(3-fluorophenyl)triazol-1-yl]oxocane-3,5,7-triol is sourced from PubChem (CID 142472003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).