[(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate

C19H20ClF2N3O5 — CID 174161054

IUPAC[(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIInChI=1S/C19H20ClF2N3O5/c1-3-4-13-18(27)17(19(28)14(30-13)8-29-9(2)26)25-7-12(23-24-25)10-5-6-11(20)16(22)15(10)21/h3,5-7,13-14,17-19,27-28H,1,4,8H2,2H3/t13-,14-,17-,18+,19+/m1/s1
InChIKeyJJTUOXOIMSNKSM-ACJWMLNOSA-N
MW443.83 g/mol
LogP2.05
Rot. Bonds6

About [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate (PubChem CID 174161054) has the molecular formula C19H20ClF2N3O5 and a molecular weight of 443.83 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate
PubChem CID174161054
Molecular FormulaC19H20ClF2N3O5
Molecular Weight443.83 g/mol
Exact Mass443.11
IUPAC Name[(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@H]1O
InChIInChI=1S/C19H20ClF2N3O5/c1-3-4-13-18(27)17(19(28)14(30-13)8-29-9(2)26)25-7-12(23-24-25)10-5-6-11(20)16(22)15(10)21/h3,5-7,13-14,17-19,27-28H,1,4,8H2,2H3/t13-,14-,17-,18+,19+/m1/s1
InChIKeyJJTUOXOIMSNKSM-ACJWMLNOSA-N
XLogP2.05
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyl-1-bicyclo[1.1.1]pentanyl)triazol-4-yl]methyl]oxan-3-ol
CID 164913947
4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(2-methylbutan-2-yl)triazol-4-yl]methyl]oxan-3-ol
CID 175787483
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-6-[[1-[(3S,4R)-3-fluorooxan-4-yl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 164914044
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516424
(8S)-3-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 163238416
tert-butyl N-[4-[1-[[(2R,3R,4S,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]methyl]triazol-4-yl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 164913852
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142471598
4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166059837
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 158212195
[(4aR,6R,7R,8S,8aR)-2,2-dimethyl-6-prop-2-enyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 156643735
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfinyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443542

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate (CID 174161054) is [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate is C=CC[C@H]1O[C@H](COC(C)=O)[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]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
The InChIKey is JJTUOXOIMSNKSM-ACJWMLNOSA-N. The full InChI is InChI=1S/C19H20ClF2N3O5/c1-3-4-13-18(27)17(19(28)14(30-13)8-29-9(2)26)25-7-12(23-24-25)10-5-6-11(20)16(22)15(10)21/h3,5-7,13-14,17-19,27-28H,1,4,8H2,2H3/t13-,14-,17-,18+,19+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate has a molecular weight of 443.83 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,5-dihydroxy-6-prop-2-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 174161054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).