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

C24H22ClF3N6O5 — CID 138577364

IUPAC(2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H22ClF3N6O5/c1-10-29-24(34(31-10)16-7-12(25)3-4-17(16)38-2)23-22(37)20(21(36)18(9-35)39-23)33-8-15(30-32-33)11-5-13(26)19(28)14(27)6-11/h3-8,18,20-23,35-37H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyCDOMLWKPZCQCPS-YDXQKAQTSA-N
MW566.92 g/mol
LogP2.31
Rot. Bonds6

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

(2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138577364) has the molecular formula C24H22ClF3N6O5 and a molecular weight of 566.92 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138577364
Molecular FormulaC24H22ClF3N6O5
Molecular Weight566.92 g/mol
Exact Mass566.13
IUPAC Name(2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H22ClF3N6O5/c1-10-29-24(34(31-10)16-7-12(25)3-4-17(16)38-2)23-22(37)20(21(36)18(9-35)39-23)33-8-15(30-32-33)11-5-13(26)19(28)14(27)6-11/h3-8,18,20-23,35-37H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyCDOMLWKPZCQCPS-YDXQKAQTSA-N
XLogP2.31
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A58
CID 138516445
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627
US11267811, Example 250
CID 138516837
US11267811, Example 21
CID 138516863
US11267811, Example A51
CID 138516875

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138577364) is (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is COc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is CDOMLWKPZCQCPS-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H22ClF3N6O5/c1-10-29-24(34(31-10)16-7-12(25)3-4-17(16)38-2)23-22(37)20(21(36)18(9-35)39-23)33-8-15(30-32-33)11-5-13(26)19(28)14(27)6-11/h3-8,18,20-23,35-37H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 566.92 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138577364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).