2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione

C19H19N3O4S — CID 171984587

IUPAC2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESOC[C@H]1O[C@@H](n2nc(-c3ccccc3)n(-c3ccccc3)c2=S)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19N3O4S/c23-11-14-15(24)16(25)18(26-14)22-19(27)21(13-9-5-2-6-10-13)17(20-22)12-7-3-1-4-8-12/h1-10,14-16,18,23-25H,11H2/t14-,15+,16+,18-/m1/s1
InChIKeySVNPGXUWIKMULY-MUQADHOPSA-N
MW385.44 g/mol
LogP1.68
Rot. Bonds4

About 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione

2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 171984587) has the molecular formula C19H19N3O4S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID171984587
Molecular FormulaC19H19N3O4S
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC Name2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESOC[C@H]1O[C@@H](n2nc(-c3ccccc3)n(-c3ccccc3)c2=S)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19N3O4S/c23-11-14-15(24)16(25)18(26-14)22-19(27)21(13-9-5-2-6-10-13)17(20-22)12-7-3-1-4-8-12/h1-10,14-16,18,23-25H,11H2/t14-,15+,16+,18-/m1/s1
InChIKeySVNPGXUWIKMULY-MUQADHOPSA-N
XLogP1.68
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione (CID 171984587) is 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione is OC[C@H]1O[C@@H](n2nc(-c3ccccc3)n(-c3ccccc3)c2=S)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is SVNPGXUWIKMULY-MUQADHOPSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-11-14-15(24)16(25)18(26-14)22-19(27)21(13-9-5-2-6-10-13)17(20-22)12-7-3-1-4-8-12/h1-10,14-16,18,23-25H,11H2/t14-,15+,16+,18-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione?
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 385.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 171984587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).