[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium

C6H9F2N4+ — CID 140877020

IUPAC[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium
SMILES[NH3+]C1(c2cn[nH]n2)CC(F)(F)C1
InChIInChI=1S/C6H8F2N4/c7-6(8)2-5(9,3-6)4-1-10-12-11-4/h1H,2-3,9H2,(H,10,11,12)/p+1
InChIKeyYRDSEBVTSGKAFW-UHFFFAOYSA-O
MW175.16 g/mol
LogP-0.33
Rot. Bonds1

About [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium

[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium (PubChem CID 140877020) has the molecular formula C6H9F2N4+ and a molecular weight of 175.16 g/mol. Its IUPAC name is [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium.

Molecular Properties

Compound Name[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium
PubChem CID140877020
Molecular FormulaC6H9F2N4+
Molecular Weight175.16 g/mol
Exact Mass175.08
IUPAC Name[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium
SMILES[NH3+]C1(c2cn[nH]n2)CC(F)(F)C1
InChIInChI=1S/C6H8F2N4/c7-6(8)2-5(9,3-6)4-1-10-12-11-4/h1H,2-3,9H2,(H,10,11,12)/p+1
InChIKeyYRDSEBVTSGKAFW-UHFFFAOYSA-O
XLogP-0.33
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium?
The IUPAC name of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium (CID 140877020) is [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium.
What is the SMILES notation for [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium?
The canonical SMILES for [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium is [NH3+]C1(c2cn[nH]n2)CC(F)(F)C1.
What is the InChIKey of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium?
The InChIKey is YRDSEBVTSGKAFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8F2N4/c7-6(8)2-5(9,3-6)4-1-10-12-11-4/h1H,2-3,9H2,(H,10,11,12)/p+1.
What are the key properties of [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium?
[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium has a molecular weight of 175.16 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]azanium is sourced from PubChem (CID 140877020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).