(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C24H20F3N7O4S — CID 138516834

IUPAC(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ncnn1-c1ccc2ncsc2c1
InChIInChI=1S/C24H20F3N7O4S/c1-37-22-20(33-7-16(31-32-33)11-4-13(25)19(27)14(26)5-11)21(36)17(8-35)38-23(22)24-28-9-30-34(24)12-2-3-15-18(6-12)39-10-29-15/h2-7,9-10,17,20-23,35-36H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1
InChIKeySEFVFYNLHYZPIW-SUHOFRIBSA-N
MW559.53 g/mol
LogP2.60
Rot. Bonds6

About (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138516834) has the molecular formula C24H20F3N7O4S and a molecular weight of 559.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID138516834
Molecular FormulaC24H20F3N7O4S
Molecular Weight559.53 g/mol
Exact Mass559.12
IUPAC Name(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ncnn1-c1ccc2ncsc2c1
InChIInChI=1S/C24H20F3N7O4S/c1-37-22-20(33-7-16(31-32-33)11-4-13(25)19(27)14(26)5-11)21(36)17(8-35)38-23(22)24-28-9-30-34(24)12-2-3-15-18(6-12)39-10-29-15/h2-7,9-10,17,20-23,35-36H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1
InChIKeySEFVFYNLHYZPIW-SUHOFRIBSA-N
XLogP2.60
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516824
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516432
(2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516963
(2R,3R,4R,5R,6S)-4-[4-(3-amino-4,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
CID 138516822
(2S,3R,4R,5R,6R)-2-[2-[4-(ethylideneamino)-3-methylphenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516990
(2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
CID 138505798
(2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516704
6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552277
(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138544316
(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(3,4-dichloro-2-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyloxane-2-carboxamide
CID 162662900
4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552218
2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505707

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138516834) is (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ncnn1-c1ccc2ncsc2c1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is SEFVFYNLHYZPIW-SUHOFRIBSA-N. The full InChI is InChI=1S/C24H20F3N7O4S/c1-37-22-20(33-7-16(31-32-33)11-4-13(25)19(27)14(26)5-11)21(36)17(8-35)38-23(22)24-28-9-30-34(24)12-2-3-15-18(6-12)39-10-29-15/h2-7,9-10,17,20-23,35-36H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 559.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138516834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).