(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol

C17H18ClF2N3O4 — CID 164913901

IUPAC(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol
SMILESC=CC[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIInChI=1S/C17H18ClF2N3O4/c1-2-3-11-16(25)15(17(26)12(7-24)27-11)23-6-10(21-22-23)8-4-5-9(18)14(20)13(8)19/h2,4-6,11-12,15-17,24-26H,1,3,7H2/t11-,12-,15-,16+,17+/m1/s1
InChIKeyUECCIZHXSQGRPT-FBHBFLDISA-N
MW401.80 g/mol
LogP1.48
Rot. Bonds5

About (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol

(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol (PubChem CID 164913901) has the molecular formula C17H18ClF2N3O4 and a molecular weight of 401.80 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol
PubChem CID164913901
Molecular FormulaC17H18ClF2N3O4
Molecular Weight401.80 g/mol
Exact Mass401.10
IUPAC Name(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol
SMILESC=CC[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIInChI=1S/C17H18ClF2N3O4/c1-2-3-11-16(25)15(17(26)12(7-24)27-11)23-6-10(21-22-23)8-4-5-9(18)14(20)13(8)19/h2,4-6,11-12,15-17,24-26H,1,3,7H2/t11-,12-,15-,16+,17+/m1/s1
InChIKeyUECCIZHXSQGRPT-FBHBFLDISA-N
XLogP1.48
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(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
US11267811, Example 2
CID 138516478
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
(2R,3S,4R,5S,6R)-2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57399104
(2S,3S,4S,5S,6R)-2-[4-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402608
US10774102, Example 28
CID 122467992

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol (CID 164913901) is (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol is C=CC[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol?
The InChIKey is UECCIZHXSQGRPT-FBHBFLDISA-N. The full InChI is InChI=1S/C17H18ClF2N3O4/c1-2-3-11-16(25)15(17(26)12(7-24)27-11)23-6-10(21-22-23)8-4-5-9(18)14(20)13(8)19/h2,4-6,11-12,15-17,24-26H,1,3,7H2/t11-,12-,15-,16+,17+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol?
(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol has a molecular weight of 401.80 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol is sourced from PubChem (CID 164913901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).