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

C6H9F3N4 — CID 130921244

IUPAC1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine
SMILESCC(CC(F)(F)F)n1cnc(N)n1
InChIInChI=1S/C6H9F3N4/c1-4(2-6(7,8)9)13-3-11-5(10)12-13/h3-4H,2H2,1H3,(H2,10,12)
InChIKeyJKZPEBRHMOTZRO-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.37
Rot. Bonds2

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

1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 130921244) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine
PubChem CID130921244
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine
SMILESCC(CC(F)(F)F)n1cnc(N)n1
InChIInChI=1S/C6H9F3N4/c1-4(2-6(7,8)9)13-3-11-5(10)12-13/h3-4H,2H2,1H3,(H2,10,12)
InChIKeyJKZPEBRHMOTZRO-UHFFFAOYSA-N
XLogP1.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(propan-2-yl)-1H-1,2,4-triazole
CID 12762443
1H-1,2,4-Triazol-3-amine, 1-propyl-
CID 143566
1H-1,2,4-Triazol-3-amine, 1-ethyl-
CID 142619
1H-1,2,4-Triazol-5-amine, 1-propyl-
CID 143567
1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 6484104
1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
CID 19622865
1-(2,2-difluoroethyl)-1H-1,2,4-triazol-3-amine
CID 19622867
1-(propan-2-yl)-1H-1,2,4-triazol-3-amine
CID 60912203
1-tert-butyl-1H-1,2,4-triazol-5-amine
CID 62678660
4-(propan-2-yl)-4H-1,2,4-triazol-3-amine
CID 62695120
1-tert-butyl-1H-1,2,4-triazol-3-amine
CID 68176294
4-Methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600070

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine (CID 130921244) is 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine is CC(CC(F)(F)F)n1cnc(N)n1.
What is the InChIKey of 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is JKZPEBRHMOTZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c1-4(2-6(7,8)9)13-3-11-5(10)12-13/h3-4H,2H2,1H3,(H2,10,12).
What are the key properties of 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine?
1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 194.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 130921244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).