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

C20H21ClF3N5O4 — CID 175500970

IUPAC(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol
SMILESCc1ccn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](c3nc(C)nn3-c3cc(Cl)ccc3C(F)(F)F)[C@@H]2O)n1
InChIInChI=1S/C20H21ClF3N5O4/c1-9-5-6-28(26-9)15-16(31)14(8-30)33-18(17(15)32)19-25-10(2)27-29(19)13-7-11(21)3-4-12(13)20(22,23)24/h3-7,14-18,30-32H,8H2,1-2H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyRRFFNLTYOFQQNP-DISONHOPSA-N
MW487.87 g/mol
LogP2.15
Rot. Bonds4

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

(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol (PubChem CID 175500970) has the molecular formula C20H21ClF3N5O4 and a molecular weight of 487.87 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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol
PubChem CID175500970
Molecular FormulaC20H21ClF3N5O4
Molecular Weight487.87 g/mol
Exact Mass487.12
IUPAC Name(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol
SMILESCc1ccn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](c3nc(C)nn3-c3cc(Cl)ccc3C(F)(F)F)[C@@H]2O)n1
InChIInChI=1S/C20H21ClF3N5O4/c1-9-5-6-28(26-9)15-16(31)14(8-30)33-18(17(15)32)19-25-10(2)27-29(19)13-7-11(21)3-4-12(13)20(22,23)24/h3-7,14-18,30-32H,8H2,1-2H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyRRFFNLTYOFQQNP-DISONHOPSA-N
XLogP2.15
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-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-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol (CID 175500970) is (2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol is Cc1ccn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](c3nc(C)nn3-c3cc(Cl)ccc3C(F)(F)F)[C@@H]2O)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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol?
The InChIKey is RRFFNLTYOFQQNP-DISONHOPSA-N. The full InChI is InChI=1S/C20H21ClF3N5O4/c1-9-5-6-28(26-9)15-16(31)14(8-30)33-18(17(15)32)19-25-10(2)27-29(19)13-7-11(21)3-4-12(13)20(22,23)24/h3-7,14-18,30-32H,8H2,1-2H3/t14-,15+,16+,17-,18-/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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol has a molecular weight of 487.87 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 175500970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).