7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol

C7H12N3O4+ — CID 1696

IUPAC7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol
SMILESOCC1C(O)C(O)C(O)c2cn[nH][n+]21
InChIInChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1
InChIKeyQTNWFPNNMUCBLD-UHFFFAOYSA-O
MW202.19 g/mol
LogP-3.00
Rot. Bonds1

About 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol

7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol (PubChem CID 1696) has the molecular formula C7H12N3O4+ and a molecular weight of 202.19 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol.

Molecular Properties

Compound Name7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol
PubChem CID1696
Molecular FormulaC7H12N3O4+
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Name7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol
SMILESOCC1C(O)C(O)C(O)c2cn[nH][n+]21
InChIInChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1
InChIKeyQTNWFPNNMUCBLD-UHFFFAOYSA-O
XLogP-3.00
TPSA113.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-3.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
The IUPAC name of 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol (CID 1696) is 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol.
What is the SMILES notation for 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
The canonical SMILES for 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol is OCC1C(O)C(O)C(O)c2cn[nH][n+]21.
What is the InChIKey of 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
The InChIKey is QTNWFPNNMUCBLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1.
What are the key properties of 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol?
7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol has a molecular weight of 202.19 g/mol, XLogP of -3.00, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-triazolo[1,5-a]pyridin-8-ium-4,5,6-triol is sourced from PubChem (CID 1696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).