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

C24H22ClF3N6O4 — CID 138516627

IUPAC(2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C)n1
InChIInChI=1S/C24H22ClF3N6O4/c1-10-3-4-13(25)7-17(10)34-24(29-11(2)31-34)23-22(37)20(21(36)18(9-35)38-23)33-8-16(30-32-33)12-5-14(26)19(28)15(27)6-12/h3-8,18,20-23,35-37H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyJJJRZCWJAUIUNZ-YDXQKAQTSA-N
MW550.93 g/mol
LogP2.61
Rot. Bonds5

About (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-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-methylphenyl)-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 138516627) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-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-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516627
Molecular FormulaC24H22ClF3N6O4
Molecular Weight550.93 g/mol
Exact Mass550.13
IUPAC Name(2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C)n1
InChIInChI=1S/C24H22ClF3N6O4/c1-10-3-4-13(25)7-17(10)34-24(29-11(2)31-34)23-22(37)20(21(36)18(9-35)38-23)33-8-16(30-32-33)12-5-14(26)19(28)15(27)6-12/h3-8,18,20-23,35-37H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyJJJRZCWJAUIUNZ-YDXQKAQTSA-N
XLogP2.61
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.93
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-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-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516627) is (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-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 JJJRZCWJAUIUNZ-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4/c1-10-3-4-13(25)7-17(10)34-24(29-11(2)31-34)23-22(37)20(21(36)18(9-35)38-23)33-8-16(30-32-33)12-5-14(26)19(28)15(27)6-12/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-methylphenyl)-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-methylphenyl)-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 550.93 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[2-(5-chloro-2-methylphenyl)-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 138516627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).