6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane

C12H16F2N4 — CID 169105600

IUPAC6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane
SMILESFC1(F)CC(c2nc(C3CC4(CNC4)C3)n[nH]2)C1
InChIInChI=1S/C12H16F2N4/c13-12(14)3-8(4-12)10-16-9(17-18-10)7-1-11(2-7)5-15-6-11/h7-8,15H,1-6H2,(H,16,17,18)
InChIKeyZVRVQDIFCXUSHB-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.78
Rot. Bonds2

About 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane

6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane (PubChem CID 169105600) has the molecular formula C12H16F2N4 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane
PubChem CID169105600
Molecular FormulaC12H16F2N4
Molecular Weight254.28 g/mol
Exact Mass254.13
IUPAC Name6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane
SMILESFC1(F)CC(c2nc(C3CC4(CNC4)C3)n[nH]2)C1
InChIInChI=1S/C12H16F2N4/c13-12(14)3-8(4-12)10-16-9(17-18-10)7-1-11(2-7)5-15-6-11/h7-8,15H,1-6H2,(H,16,17,18)
InChIKeyZVRVQDIFCXUSHB-UHFFFAOYSA-N
XLogP1.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane (CID 169105600) is 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane is FC1(F)CC(c2nc(C3CC4(CNC4)C3)n[nH]2)C1.
What is the InChIKey of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane?
The InChIKey is ZVRVQDIFCXUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4/c13-12(14)3-8(4-12)10-16-9(17-18-10)7-1-11(2-7)5-15-6-11/h7-8,15H,1-6H2,(H,16,17,18).
What are the key properties of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane?
6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane has a molecular weight of 254.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 169105600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).