3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile

C23H18F3N7O4 — CID 138516827

IUPAC3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1
InChIInChI=1S/C23H18F3N7O4/c24-14-5-12(6-15(25)18(14)26)16-8-33(31-29-16)19-20(35)17(9-34)37-22(21(19)36)23-30-28-10-32(23)13-3-1-2-11(4-13)7-27/h1-6,8,10,17,19-22,34-36H,9H2/t17-,19+,20+,21-,22-/m1/s1
InChIKeyNFRUMKVQFXWLRS-WHCFWRGISA-N
MW513.44 g/mol
LogP1.21
Rot. Bonds5

About 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile

3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 138516827) has the molecular formula C23H18F3N7O4 and a molecular weight of 513.44 g/mol. Its IUPAC name is 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile
PubChem CID138516827
Molecular FormulaC23H18F3N7O4
Molecular Weight513.44 g/mol
Exact Mass513.14
IUPAC Name3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1
InChIInChI=1S/C23H18F3N7O4/c24-14-5-12(6-15(25)18(14)26)16-8-33(31-29-16)19-20(35)17(9-34)37-22(21(19)36)23-30-28-10-32(23)13-3-1-2-11(4-13)7-27/h1-6,8,10,17,19-22,34-36H,9H2/t17-,19+,20+,21-,22-/m1/s1
InChIKeyNFRUMKVQFXWLRS-WHCFWRGISA-N
XLogP1.21
TPSA155.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A58
CID 138516445
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627
US11267811, Example 250
CID 138516837
US11267811, Example 21
CID 138516863
US11267811, Example A51
CID 138516875

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile (CID 138516827) is 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile is N#Cc1cccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1.
What is the InChIKey of 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is NFRUMKVQFXWLRS-WHCFWRGISA-N. The full InChI is InChI=1S/C23H18F3N7O4/c24-14-5-12(6-15(25)18(14)26)16-8-33(31-29-16)19-20(35)17(9-34)37-22(21(19)36)23-30-28-10-32(23)13-3-1-2-11(4-13)7-27/h1-6,8,10,17,19-22,34-36H,9H2/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile?
3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 513.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 138516827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).