(2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol

C8H13N3O6S — CID 71511994

IUPAC(2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol
SMILESO=S1(=O)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1n1cc(CO)nn1
InChIInChI=1S/C8H13N3O6S/c12-2-4-1-11(10-9-4)8-7(15)6(14)5(13)3-18(8,16)17/h1,5-8,12-15H,2-3H2/t5-,6+,7-,8-/m1/s1
InChIKeyDMHMLFGZMIGKPO-ULAWRXDQSA-N
MW279.27 g/mol
LogP-3.22
Rot. Bonds2

About (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol

(2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol (PubChem CID 71511994) has the molecular formula C8H13N3O6S and a molecular weight of 279.27 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol
PubChem CID71511994
Molecular FormulaC8H13N3O6S
Molecular Weight279.27 g/mol
Exact Mass279.05
IUPAC Name(2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol
SMILESO=S1(=O)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1n1cc(CO)nn1
InChIInChI=1S/C8H13N3O6S/c12-2-4-1-11(10-9-4)8-7(15)6(14)5(13)3-18(8,16)17/h1,5-8,12-15H,2-3H2/t5-,6+,7-,8-/m1/s1
InChIKeyDMHMLFGZMIGKPO-ULAWRXDQSA-N
XLogP-3.22
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-3.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol with MolForge

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Related Compounds

[1-(azetidin-3-yl)triazol-4-yl]methanol
CID 75485535
[1-(thietan-3-yl)triazol-4-yl]methanol
CID 129452279
[1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride
CID 138008238
(1-piperidin-4-yltriazol-4-yl)methanol;hydrochloride
CID 86262656
[1-(thiolan-3-yl)triazol-4-yl]methanol
CID 121200365
[1-[(3S)-thiolan-3-yl]triazol-4-yl]methanol
CID 129491102
[1-[(1S,3R)-3-aminocyclopentyl]triazol-4-yl]methanol
CID 165444649
[1-[(3R)-1-methylsulfonylpiperidin-3-yl]triazol-4-yl]methanol
CID 129496204
[1-[(3R)-1-cyclobutylpiperidin-3-yl]triazol-4-yl]methanol
CID 129344711
(1-hydroxytriazol-4-yl)methanol
CID 123422424
[1-[(3S)-1-propylpyrrolidin-3-yl]triazol-4-yl]methanol
CID 129496812
N-[(3S,4R)-4-[4-(hydroxymethyl)triazol-1-yl]oxolan-3-yl]-2-methylpiperidine-1-carboxamide
CID 138006270

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol (CID 71511994) is (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol is O=S1(=O)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1n1cc(CO)nn1.
What is the InChIKey of (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol?
The InChIKey is DMHMLFGZMIGKPO-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H13N3O6S/c12-2-4-1-11(10-9-4)8-7(15)6(14)5(13)3-18(8,16)17/h1,5-8,12-15H,2-3H2/t5-,6+,7-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol has a molecular weight of 279.27 g/mol, XLogP of -3.22, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol is sourced from PubChem (CID 71511994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).