(3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C13H14N4O3 — CID 11867571

IUPAC(3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1
InChIInChI=1S/C13H14N4O3/c18-11-7-20-12-10(6-19-13(11)12)17-5-9(15-16-17)8-3-1-2-4-14-8/h1-5,10-13,18H,6-7H2/t10-,11+,12+,13+/m0/s1
InChIKeyJXTPXQCNAUAFSX-UMSGYPCISA-N
MW274.28 g/mol
LogP0.04
Rot. Bonds2

About (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 11867571) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID11867571
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1
InChIInChI=1S/C13H14N4O3/c18-11-7-20-12-10(6-19-13(11)12)17-5-9(15-16-17)8-3-1-2-4-14-8/h1-5,10-13,18H,6-7H2/t10-,11+,12+,13+/m0/s1
InChIKeyJXTPXQCNAUAFSX-UMSGYPCISA-N
XLogP0.04
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 11867571) is (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1.
What is the InChIKey of (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is JXTPXQCNAUAFSX-UMSGYPCISA-N. The full InChI is InChI=1S/C13H14N4O3/c18-11-7-20-12-10(6-19-13(11)12)17-5-9(15-16-17)8-3-1-2-4-14-8/h1-5,10-13,18H,6-7H2/t10-,11+,12+,13+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 274.28 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 11867571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).