1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine

C6H10F2N4 — CID 130775531

IUPAC1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine
SMILESCC(CC(F)F)n1cnc(N)n1
InChIInChI=1S/C6H10F2N4/c1-4(2-5(7)8)12-3-10-6(9)11-12/h3-5H,2H2,1H3,(H2,9,11)
InChIKeyCAMXPXGHASNORC-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.08
Rot. Bonds3

About 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine

1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 130775531) has the molecular formula C6H10F2N4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine
PubChem CID130775531
Molecular FormulaC6H10F2N4
Molecular Weight176.17 g/mol
Exact Mass176.09
IUPAC Name1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine
SMILESCC(CC(F)F)n1cnc(N)n1
InChIInChI=1S/C6H10F2N4/c1-4(2-5(7)8)12-3-10-6(9)11-12/h3-5H,2H2,1H3,(H2,9,11)
InChIKeyCAMXPXGHASNORC-UHFFFAOYSA-N
XLogP1.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine (CID 130775531) is 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine is CC(CC(F)F)n1cnc(N)n1.
What is the InChIKey of 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is CAMXPXGHASNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N4/c1-4(2-5(7)8)12-3-10-6(9)11-12/h3-5H,2H2,1H3,(H2,9,11).
What are the key properties of 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 176.17 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobutan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 130775531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).