(2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C24H21F3N6O4 — CID 138516833

IUPAC(2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESC=Cc1ccccc1-n1cnnc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H21F3N6O4/c1-2-12-5-3-4-6-17(12)32-11-28-30-24(32)23-22(36)20(21(35)18(10-34)37-23)33-9-16(29-31-33)13-7-14(25)19(27)15(26)8-13/h2-9,11,18,20-23,34-36H,1,10H2/t18-,20+,21+,22-,23-/m1/s1
InChIKeyBCWKVTXPDHWBBG-YDXQKAQTSA-N
MW514.46 g/mol
LogP1.98
Rot. Bonds6

About (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516833) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516833
Molecular FormulaC24H21F3N6O4
Molecular Weight514.46 g/mol
Exact Mass514.16
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESC=Cc1ccccc1-n1cnnc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H21F3N6O4/c1-2-12-5-3-4-6-17(12)32-11-28-30-24(32)23-22(36)20(21(35)18(10-34)37-23)33-9-16(29-31-33)13-7-14(25)19(27)15(26)8-13/h2-9,11,18,20-23,34-36H,1,10H2/t18-,20+,21+,22-,23-/m1/s1
InChIKeyBCWKVTXPDHWBBG-YDXQKAQTSA-N
XLogP1.98
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516833) is (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is C=Cc1ccccc1-n1cnnc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is BCWKVTXPDHWBBG-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c1-2-12-5-3-4-6-17(12)32-11-28-30-24(32)23-22(36)20(21(35)18(10-34)37-23)33-9-16(29-31-33)13-7-14(25)19(27)15(26)8-13/h2-9,11,18,20-23,34-36H,1,10H2/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 514.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[4-(2-ethenylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).