(2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one

C24H21Cl2FN6O5 — CID 142552289

IUPAC(2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCOc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)C(=O)[C@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H21Cl2FN6O5/c1-11-28-24(33(30-11)17-8-13(25)4-6-18(17)37-2)23-22(36)20(21(35)19(10-34)38-23)32-9-16(29-31-32)12-3-5-14(26)15(27)7-12/h3-9,19-20,22-23,34,36H,10H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeyCUABVYIBRPATSR-IRMYBRCSSA-N
MW563.37 g/mol
LogP2.89
Rot. Bonds6

About (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one

(2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 142552289) has the molecular formula C24H21Cl2FN6O5 and a molecular weight of 563.37 g/mol. Its IUPAC name is (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID142552289
Molecular FormulaC24H21Cl2FN6O5
Molecular Weight563.37 g/mol
Exact Mass562.09
IUPAC Name(2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCOc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)C(=O)[C@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C24H21Cl2FN6O5/c1-11-28-24(33(30-11)17-8-13(25)4-6-18(17)37-2)23-22(36)20(21(35)19(10-34)38-23)32-9-16(29-31-32)12-3-5-14(26)15(27)7-12/h3-9,19-20,22-23,34,36H,10H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeyCUABVYIBRPATSR-IRMYBRCSSA-N
XLogP2.89
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one (CID 142552289) is (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one is COc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)C(=O)[C@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is CUABVYIBRPATSR-IRMYBRCSSA-N. The full InChI is InChI=1S/C24H21Cl2FN6O5/c1-11-28-24(33(30-11)17-8-13(25)4-6-18(17)37-2)23-22(36)20(21(35)19(10-34)38-23)32-9-16(29-31-32)12-3-5-14(26)15(27)7-12/h3-9,19-20,22-23,34,36H,10H2,1-2H3/t19-,20+,22-,23-/m1/s1.
What are the key properties of (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one?
(2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one has a molecular weight of 563.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 142552289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).