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

C13H15N5O2 — CID 11867584

IUPAC(3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1
InChIInChI=1S/C13H15N5O2/c14-8-6-19-13-11(7-20-12(8)13)18-5-10(16-17-18)9-3-1-2-4-15-9/h1-5,8,11-13H,6-7,14H2/t8-,11-,12+,13+/m0/s1
InChIKeyLJZNUKDASZEBMD-HWNAMQAFSA-N
MW273.30 g/mol
LogP0.01
Rot. Bonds2

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

(3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 11867584) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID11867584
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name(3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESN[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1
InChIInChI=1S/C13H15N5O2/c14-8-6-19-13-11(7-20-12(8)13)18-5-10(16-17-18)9-3-1-2-4-15-9/h1-5,8,11-13H,6-7,14H2/t8-,11-,12+,13+/m0/s1
InChIKeyLJZNUKDASZEBMD-HWNAMQAFSA-N
XLogP0.01
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 11867584) is (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is LJZNUKDASZEBMD-HWNAMQAFSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-8-6-19-13-11(7-20-12(8)13)18-5-10(16-17-18)9-3-1-2-4-15-9/h1-5,8,11-13H,6-7,14H2/t8-,11-,12+,13+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 273.30 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-(4-pyridin-2-yltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 11867584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).