4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine

C6H9F3N4 — CID 65363011

IUPAC4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)2-1-4(10)5-11-3-12-13-5/h3-4H,1-2,10H2,(H,11,12,13)
InChIKeyYXAAHCVYQFBYPC-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.15
Rot. Bonds3

About 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine

4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine (PubChem CID 65363011) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
PubChem CID65363011
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESNC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)2-1-4(10)5-11-3-12-13-5/h3-4H,1-2,10H2,(H,11,12,13)
InChIKeyYXAAHCVYQFBYPC-UHFFFAOYSA-N
XLogP1.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine (CID 65363011) is 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine is NC(CCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The InChIKey is YXAAHCVYQFBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c7-6(8,9)2-1-4(10)5-11-3-12-13-5/h3-4H,1-2,10H2,(H,11,12,13).
What are the key properties of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine has a molecular weight of 194.16 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine is sourced from PubChem (CID 65363011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).