(2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C20H20N5O4S+ — CID 56996517

IUPAC(2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H]([n+]2cc(-c3cccs3)c3c(Nc4ccccc4)ncnn32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N5O4S/c26-10-14-17(27)18(28)20(29-14)24-9-13(15-7-4-8-30-15)16-19(21-11-22-25(16)24)23-12-5-2-1-3-6-12/h1-9,11,14,17-18,20,26-28H,10H2,(H,21,22,23)/q+1/t14-,17+,18+,20-/m1/s1
InChIKeyTYHJQCKQZFECGT-QBMUGXQSSA-N
MW426.48 g/mol
LogP1.10
Rot. Bonds5

About (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 56996517) has the molecular formula C20H20N5O4S+ and a molecular weight of 426.48 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID56996517
Molecular FormulaC20H20N5O4S+
Molecular Weight426.48 g/mol
Exact Mass426.12
IUPAC Name(2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H]([n+]2cc(-c3cccs3)c3c(Nc4ccccc4)ncnn32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N5O4S/c26-10-14-17(27)18(28)20(29-14)24-9-13(15-7-4-8-30-15)16-19(21-11-22-25(16)24)23-12-5-2-1-3-6-12/h1-9,11,14,17-18,20,26-28H,10H2,(H,21,22,23)/q+1/t14-,17+,18+,20-/m1/s1
InChIKeyTYHJQCKQZFECGT-QBMUGXQSSA-N
XLogP1.10
TPSA116.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 56996517) is (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H]([n+]2cc(-c3cccs3)c3c(Nc4ccccc4)ncnn32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is TYHJQCKQZFECGT-QBMUGXQSSA-N. The full InChI is InChI=1S/C20H20N5O4S/c26-10-14-17(27)18(28)20(29-14)24-9-13(15-7-4-8-30-15)16-19(21-11-22-25(16)24)23-12-5-2-1-3-6-12/h1-9,11,14,17-18,20,26-28H,10H2,(H,21,22,23)/q+1/t14-,17+,18+,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 426.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 56996517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).