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

C24H19Cl2F5N6O4 — CID 138516679

IUPAC(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyJRURYEFDCGQBFQ-WHCFWRGISA-N
MW621.35 g/mol
LogP3.83
Rot. Bonds5

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

(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516679) has the molecular formula C24H19Cl2F5N6O4 and a molecular weight of 621.35 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID138516679
Molecular FormulaC24H19Cl2F5N6O4
Molecular Weight621.35 g/mol
Exact Mass620.08
IUPAC Name(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyJRURYEFDCGQBFQ-WHCFWRGISA-N
XLogP3.83
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.35
LogP ≤ 53.83
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)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516679) is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is JRURYEFDCGQBFQ-WHCFWRGISA-N. The full InChI is InChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 621.35 g/mol, XLogP of 3.83, 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)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).