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

C8H10F3N3O4S — CID 46874099

IUPAC4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESOC[C@H]1OC(n2c(C(F)(F)F)n[nH]c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H10F3N3O4S/c9-8(10,11)6-12-13-7(19)14(6)5-4(17)3(16)2(1-15)18-5/h2-5,15-17H,1H2,(H,13,19)/t2-,3-,4-,5?/m1/s1
InChIKeyZDRVZIQPPCDWHW-SOOFDHNKSA-N
MW301.25 g/mol
LogP-0.43
Rot. Bonds2

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

4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 46874099) has the molecular formula C8H10F3N3O4S and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID46874099
Molecular FormulaC8H10F3N3O4S
Molecular Weight301.25 g/mol
Exact Mass301.03
IUPAC Name4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESOC[C@H]1OC(n2c(C(F)(F)F)n[nH]c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H10F3N3O4S/c9-8(10,11)6-12-13-7(19)14(6)5-4(17)3(16)2(1-15)18-5/h2-5,15-17H,1H2,(H,13,19)/t2-,3-,4-,5?/m1/s1
InChIKeyZDRVZIQPPCDWHW-SOOFDHNKSA-N
XLogP-0.43
TPSA103.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 46874099) is 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is OC[C@H]1OC(n2c(C(F)(F)F)n[nH]c2=S)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZDRVZIQPPCDWHW-SOOFDHNKSA-N. The full InChI is InChI=1S/C8H10F3N3O4S/c9-8(10,11)6-12-13-7(19)14(6)5-4(17)3(16)2(1-15)18-5/h2-5,15-17H,1H2,(H,13,19)/t2-,3-,4-,5?/m1/s1.
What are the key properties of 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.25 g/mol, XLogP of -0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46874099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).