N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C16H22N4O2 — CID 86782388

IUPACN-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCc2nc(-c3ccco3)n[nH]2)C2CCOC21
InChIInChI=1S/C16H22N4O2/c1-16(2)13(10-6-9-22-14(10)16)17-7-5-12-18-15(20-19-12)11-4-3-8-21-11/h3-4,8,10,13-14,17H,5-7,9H2,1-2H3,(H,18,19,20)
InChIKeyUGCSHNLHLJJXPM-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.01
Rot. Bonds5

About N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 86782388) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID86782388
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCc2nc(-c3ccco3)n[nH]2)C2CCOC21
InChIInChI=1S/C16H22N4O2/c1-16(2)13(10-6-9-22-14(10)16)17-7-5-12-18-15(20-19-12)11-4-3-8-21-11/h3-4,8,10,13-14,17H,5-7,9H2,1-2H3,(H,18,19,20)
InChIKeyUGCSHNLHLJJXPM-UHFFFAOYSA-N
XLogP2.01
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 86782388) is N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCCc2nc(-c3ccco3)n[nH]2)C2CCOC21.
What is the InChIKey of N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is UGCSHNLHLJJXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2)13(10-6-9-22-14(10)16)17-7-5-12-18-15(20-19-12)11-4-3-8-21-11/h3-4,8,10,13-14,17H,5-7,9H2,1-2H3,(H,18,19,20).
What are the key properties of N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 302.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 86782388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).