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

C20H21N3O4S — CID 100942361

IUPAC2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12-7-9-13(10-8-12)18-21-23(19-17(26)16(25)15(11-24)27-19)20(28)22(18)14-5-3-2-4-6-14/h2-10,15-17,19,24-26H,11H2,1H3/t15-,16-,17-,19-/m1/s1
InChIKeySBEUXELXXBGCNA-YWTNHNAXSA-N
MW399.47 g/mol
LogP1.99
Rot. Bonds4

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

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 100942361) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID100942361
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12-7-9-13(10-8-12)18-21-23(19-17(26)16(25)15(11-24)27-19)20(28)22(18)14-5-3-2-4-6-14/h2-10,15-17,19,24-26H,11H2,1H3/t15-,16-,17-,19-/m1/s1
InChIKeySBEUXELXXBGCNA-YWTNHNAXSA-N
XLogP1.99
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.99
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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione (CID 100942361) is 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione is Cc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is SBEUXELXXBGCNA-YWTNHNAXSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-7-9-13(10-8-12)18-21-23(19-17(26)16(25)15(11-24)27-19)20(28)22(18)14-5-3-2-4-6-14/h2-10,15-17,19,24-26H,11H2,1H3/t15-,16-,17-,19-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione?
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 399.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 100942361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).