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

C15H24N4O2 — CID 11886756

IUPAC(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-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(CC2CCCCC2)nn1
InChIInChI=1S/C15H24N4O2/c16-12-8-20-15-13(9-21-14(12)15)19-7-11(17-18-19)6-10-4-2-1-3-5-10/h7,10,12-15H,1-6,8-9,16H2/t12-,13-,14+,15+/m0/s1
InChIKeyACPUVXGELYYVPR-BYNSBNAKSA-N
MW292.38 g/mol
LogP1.07
Rot. Bonds3

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

(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 11886756) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID11886756
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-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(CC2CCCCC2)nn1
InChIInChI=1S/C15H24N4O2/c16-12-8-20-15-13(9-21-14(12)15)19-7-11(17-18-19)6-10-4-2-1-3-5-10/h7,10,12-15H,1-6,8-9,16H2/t12-,13-,14+,15+/m0/s1
InChIKeyACPUVXGELYYVPR-BYNSBNAKSA-N
XLogP1.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 11886756) is (3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-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-(cyclohexylmethyl)triazol-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(CC2CCCCC2)nn1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is ACPUVXGELYYVPR-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H24N4O2/c16-12-8-20-15-13(9-21-14(12)15)19-7-11(17-18-19)6-10-4-2-1-3-5-10/h7,10,12-15H,1-6,8-9,16H2/t12-,13-,14+,15+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 292.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 11886756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).