[1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine

C6H9F3N4 — CID 64565959

IUPAC[1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)1-2-13-4-11-5(3-10)12-13/h4H,1-3,10H2
InChIKeyIFJLTNDLYVTGRH-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.69
Rot. Bonds3

About [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine

[1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 64565959) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID64565959
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name[1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(CCC(F)(F)F)n1
InChIInChI=1S/C6H9F3N4/c7-6(8,9)1-2-13-4-11-5(3-10)12-13/h4H,1-3,10H2
InChIKeyIFJLTNDLYVTGRH-UHFFFAOYSA-N
XLogP0.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine (CID 64565959) is [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine is NCc1ncn(CCC(F)(F)F)n1.
What is the InChIKey of [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IFJLTNDLYVTGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c7-6(8,9)1-2-13-4-11-5(3-10)12-13/h4H,1-3,10H2.
What are the key properties of [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine?
[1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 194.16 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 64565959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).