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

C6H10F2N4 — CID 130767352

IUPAC1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine
SMILESCC(n1cnc(N)n1)C(C)(F)F
InChIInChI=1S/C6H10F2N4/c1-4(6(2,7)8)12-3-10-5(9)11-12/h3-4H,1-2H3,(H2,9,11)
InChIKeyWKKIYECDCZBXEF-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.08
Rot. Bonds2

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

1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 130767352) has the molecular formula C6H10F2N4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine
PubChem CID130767352
Molecular FormulaC6H10F2N4
Molecular Weight176.17 g/mol
Exact Mass176.09
IUPAC Name1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine
SMILESCC(n1cnc(N)n1)C(C)(F)F
InChIInChI=1S/C6H10F2N4/c1-4(6(2,7)8)12-3-10-5(9)11-12/h3-4H,1-2H3,(H2,9,11)
InChIKeyWKKIYECDCZBXEF-UHFFFAOYSA-N
XLogP1.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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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-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine (CID 130767352) is 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine is CC(n1cnc(N)n1)C(C)(F)F.
What is the InChIKey of 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is WKKIYECDCZBXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N4/c1-4(6(2,7)8)12-3-10-5(9)11-12/h3-4H,1-2H3,(H2,9,11).
What are the key properties of 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine?
1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 176.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 130767352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).