(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C23H19F3N10O4 — CID 138516493

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2ccc(-c3nn[nH]n3)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C23H19F3N10O4/c24-13-5-11(6-14(25)17(13)26)15-7-36(34-28-15)18-19(38)16(8-37)40-21(20(18)39)23-31-27-9-35(23)12-3-1-10(2-4-12)22-29-32-33-30-22/h1-7,9,16,18-21,37-39H,8H2,(H,29,30,32,33)/t16-,18+,19+,20-,21-/m1/s1
InChIKeyZRPDIYGQXWDQLI-OBJCFNGXSA-N
MW556.47 g/mol
LogP0.52
Rot. Bonds6

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516493) has the molecular formula C23H19F3N10O4 and a molecular weight of 556.47 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516493
Molecular FormulaC23H19F3N10O4
Molecular Weight556.47 g/mol
Exact Mass556.15
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2ccc(-c3nn[nH]n3)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C23H19F3N10O4/c24-13-5-11(6-14(25)17(13)26)15-7-36(34-28-15)18-19(38)16(8-37)40-21(20(18)39)23-31-27-9-35(23)12-3-1-10(2-4-12)22-29-32-33-30-22/h1-7,9,16,18-21,37-39H,8H2,(H,29,30,32,33)/t16-,18+,19+,20-,21-/m1/s1
InChIKeyZRPDIYGQXWDQLI-OBJCFNGXSA-N
XLogP0.52
TPSA185.80 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol 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 (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516493) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2-c2ccc(-c3nn[nH]n3)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is ZRPDIYGQXWDQLI-OBJCFNGXSA-N. The full InChI is InChI=1S/C23H19F3N10O4/c24-13-5-11(6-14(25)17(13)26)15-7-36(34-28-15)18-19(38)16(8-37)40-21(20(18)39)23-31-27-9-35(23)12-3-1-10(2-4-12)22-29-32-33-30-22/h1-7,9,16,18-21,37-39H,8H2,(H,29,30,32,33)/t16-,18+,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 556.47 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).