(4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol

C6H9N3O3 — CID 102359401

IUPAC(4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol
SMILESOC[C@H]1[C@@H](O)[C@@H](O)c2cnnn21
InChIInChI=1S/C6H9N3O3/c10-2-4-6(12)5(11)3-1-7-8-9(3)4/h1,4-6,10-12H,2H2/t4-,5-,6+/m0/s1
InChIKeyJPHYXVLNSPXEHU-HCWXCVPCSA-N
MW171.16 g/mol
LogP-1.78
Rot. Bonds1

About (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol

(4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol (PubChem CID 102359401) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol.

Molecular Properties

Compound Name(4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol
PubChem CID102359401
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol
SMILESOC[C@H]1[C@@H](O)[C@@H](O)c2cnnn21
InChIInChI=1S/C6H9N3O3/c10-2-4-6(12)5(11)3-1-7-8-9(3)4/h1,4-6,10-12H,2H2/t4-,5-,6+/m0/s1
InChIKeyJPHYXVLNSPXEHU-HCWXCVPCSA-N
XLogP-1.78
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
The IUPAC name of (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol (CID 102359401) is (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol.
What is the SMILES notation for (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
The canonical SMILES for (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol is OC[C@H]1[C@@H](O)[C@@H](O)c2cnnn21.
What is the InChIKey of (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
The InChIKey is JPHYXVLNSPXEHU-HCWXCVPCSA-N. The full InChI is InChI=1S/C6H9N3O3/c10-2-4-6(12)5(11)3-1-7-8-9(3)4/h1,4-6,10-12H,2H2/t4-,5-,6+/m0/s1.
What are the key properties of (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol?
(4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol has a molecular weight of 171.16 g/mol, XLogP of -1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-(hydroxymethyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4,5-diol is sourced from PubChem (CID 102359401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).