(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

C24H20Cl3F3N6O4 — CID 138505813

IUPAC(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
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C24H20Cl3F3N6O4/c1-10-31-23(36(33-10)17-7-12(25)3-4-13(17)24(28,29)30)22-21(39)19(20(38)18(9-37)40-22)35-8-16(32-34-35)11-2-5-14(26)15(27)6-11/h2-8,18-22,37-39H,9H2,1H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyUHFFSEWGKGCCJK-CDJZJNNCSA-N
MW619.82 g/mol
LogP4.21
Rot. Bonds5

About (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

(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 (PubChem CID 138505813) has the molecular formula C24H20Cl3F3N6O4 and a molecular weight of 619.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138505813
Molecular FormulaC24H20Cl3F3N6O4
Molecular Weight619.82 g/mol
Exact Mass618.06
IUPAC Name(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
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C24H20Cl3F3N6O4/c1-10-31-23(36(33-10)17-7-12(25)3-4-13(17)24(28,29)30)22-21(39)19(20(38)18(9-37)40-22)35-8-16(32-34-35)11-2-5-14(26)15(27)6-11/h2-8,18-22,37-39H,9H2,1H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyUHFFSEWGKGCCJK-CDJZJNNCSA-N
XLogP4.21
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.82
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 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-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of (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?
The InChIKey is UHFFSEWGKGCCJK-CDJZJNNCSA-N. The full InChI is InChI=1S/C24H20Cl3F3N6O4/c1-10-31-23(36(33-10)17-7-12(25)3-4-13(17)24(28,29)30)22-21(39)19(20(38)18(9-37)40-22)35-8-16(32-34-35)11-2-5-14(26)15(27)6-11/h2-8,18-22,37-39H,9H2,1H3/t18-,19+,20+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 619.82 g/mol, XLogP of 4.21, 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-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138505813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).