(2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol

C22H21ClF3N7O4S — CID 163361099

IUPAC(2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
SMILESCc1csc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4nnc(C)n4-c4cc(Cl)ccc4C(F)(F)F)[C@@H]3O)nn2)n1
InChIInChI=1S/C22H21ClF3N7O4S/c1-9-8-38-21(27-9)13-6-32(31-29-13)16-17(35)15(7-34)37-19(18(16)36)20-30-28-10(2)33(20)14-5-11(23)3-4-12(14)22(24,25)26/h3-6,8,15-19,34-36H,7H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyFLAVFWRGINKMTD-ICBNADEASA-N
MW571.97 g/mol
LogP2.67
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol (PubChem CID 163361099) has the molecular formula C22H21ClF3N7O4S and a molecular weight of 571.97 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
PubChem CID163361099
Molecular FormulaC22H21ClF3N7O4S
Molecular Weight571.97 g/mol
Exact Mass571.10
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
SMILESCc1csc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4nnc(C)n4-c4cc(Cl)ccc4C(F)(F)F)[C@@H]3O)nn2)n1
InChIInChI=1S/C22H21ClF3N7O4S/c1-9-8-38-21(27-9)13-6-32(31-29-13)16-17(35)15(7-34)37-19(18(16)36)20-30-28-10(2)33(20)14-5-11(23)3-4-12(14)22(24,25)26/h3-6,8,15-19,34-36H,7H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyFLAVFWRGINKMTD-ICBNADEASA-N
XLogP2.67
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.97
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

(2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
CID 164848597
(2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 171441713
(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505813
(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174226799
(2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138516875
5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 174226757
(2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
CID 174226754
(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol
CID 175500970
(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[4-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 156682904
(2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
CID 164848592
(2S,3R,4R,5R,6R)-2-[2-(2-tert-butyl-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138517160
(2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138577176

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol (CID 163361099) is (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol is Cc1csc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](c4nnc(C)n4-c4cc(Cl)ccc4C(F)(F)F)[C@@H]3O)nn2)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is FLAVFWRGINKMTD-ICBNADEASA-N. The full InChI is InChI=1S/C22H21ClF3N7O4S/c1-9-8-38-21(27-9)13-6-32(31-29-13)16-17(35)15(7-34)37-19(18(16)36)20-30-28-10(2)33(20)14-5-11(23)3-4-12(14)22(24,25)26/h3-6,8,15-19,34-36H,7H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 571.97 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 163361099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).