(3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H15F2N3O5 — CID 171344548

IUPAC(3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(n2cc(-c3ccc(F)cc3F)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H15F2N3O5/c15-6-1-2-7(8(16)3-6)9-4-19(18-17-9)14-13(23)12(22)11(21)10(5-20)24-14/h1-4,10-14,20-23H,5H2/t10-,11-,12+,13-,14?/m1/s1
InChIKeyBIIQEZVACDELHS-RQICVUQASA-N
MW343.29 g/mol
LogP-0.80
Rot. Bonds3

About (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171344548) has the molecular formula C14H15F2N3O5 and a molecular weight of 343.29 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171344548
Molecular FormulaC14H15F2N3O5
Molecular Weight343.29 g/mol
Exact Mass343.10
IUPAC Name(3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(n2cc(-c3ccc(F)cc3F)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H15F2N3O5/c15-6-1-2-7(8(16)3-6)9-4-19(18-17-9)14-13(23)12(22)11(21)10(5-20)24-14/h1-4,10-14,20-23H,5H2/t10-,11-,12+,13-,14?/m1/s1
InChIKeyBIIQEZVACDELHS-RQICVUQASA-N
XLogP-0.80
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
CID 44620950
(2S,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-[[(2S,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 137631879
(2S,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]disulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 137656955
(2S,3R,4S,5R,6R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-[[(2S,3R,4S,5R,6R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 137657709
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
(2R,3R,4S,5R,6R)-2-[5-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505859
N-[(4-Phenyl-1h-1,2,3-Triazol-1-Yl)acetyl]-Beta-D-Glucopyranosylamine
CID 24757924
1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole
CID 44620949
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
4-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide
CID 24823300

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171344548) is (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(n2cc(-c3ccc(F)cc3F)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BIIQEZVACDELHS-RQICVUQASA-N. The full InChI is InChI=1S/C14H15F2N3O5/c15-6-1-2-7(8(16)3-6)9-4-19(18-17-9)14-13(23)12(22)11(21)10(5-20)24-14/h1-4,10-14,20-23H,5H2/t10-,11-,12+,13-,14?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 343.29 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171344548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).