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

C24H21F3N8O4 — CID 138516467

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2[nH]1
InChIInChI=1S/C24H21F3N8O4/c1-10-29-15-3-2-12(6-16(15)30-10)34-9-28-32-24(34)23-22(38)20(21(37)18(8-36)39-23)35-7-17(31-33-35)11-4-13(25)19(27)14(26)5-11/h2-7,9,18,20-23,36-38H,8H2,1H3,(H,29,30)/t18-,20+,21+,22-,23-/m1/s1
InChIKeyKZQBLNNEUAKDIX-YDXQKAQTSA-N
MW542.48 g/mol
LogP1.52
Rot. Bonds5

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-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-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516467) has the molecular formula C24H21F3N8O4 and a molecular weight of 542.48 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-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-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516467
Molecular FormulaC24H21F3N8O4
Molecular Weight542.48 g/mol
Exact Mass542.16
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1nc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2[nH]1
InChIInChI=1S/C24H21F3N8O4/c1-10-29-15-3-2-12(6-16(15)30-10)34-9-28-32-24(34)23-22(38)20(21(37)18(8-36)39-23)35-7-17(31-33-35)11-4-13(25)19(27)14(26)5-11/h2-7,9,18,20-23,36-38H,8H2,1H3,(H,29,30)/t18-,20+,21+,22-,23-/m1/s1
InChIKeyKZQBLNNEUAKDIX-YDXQKAQTSA-N
XLogP1.52
TPSA160.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

N-Methyl-2-(4-phenyl-1H-1,2,3-triazol-1-yl)adenosine
CID 16094564
US11267811, Example 161
CID 138516463
US11267811, Example 36
CID 138516466
US11267811, Example 111
CID 138516493
US11267811, Example 80
CID 138516502
US11267811, Example 169
CID 138516533
US11267811, Example 168
CID 138516535
US11267811, Example 25
CID 138516661
US11267811, Example 84
CID 138516714
US11267811, Example 157
CID 138516727
US11267811, Example 164
CID 138516730
US11267811, Example 91
CID 138516785

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-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-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516467) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-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-(2-methyl-3H-benzimidazol-5-yl)-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-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1nc2ccc(-n3cnnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2[nH]1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is KZQBLNNEUAKDIX-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H21F3N8O4/c1-10-29-15-3-2-12(6-16(15)30-10)34-9-28-32-24(34)23-22(38)20(21(37)18(8-36)39-23)35-7-17(31-33-35)11-4-13(25)19(27)14(26)5-11/h2-7,9,18,20-23,36-38H,8H2,1H3,(H,29,30)/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-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-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 542.48 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).