3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

C6H9F3N4 — CID 103366502

IUPAC3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESNCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5(1-10)2-13-4-11-3-12-13/h3-5H,1-2,10H2
InChIKeyKMMNGYFFYPYNNH-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.42
Rot. Bonds3

About 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (PubChem CID 103366502) has the molecular formula C6H9F3N4 and a molecular weight of 194.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
PubChem CID103366502
Molecular FormulaC6H9F3N4
Molecular Weight194.16 g/mol
Exact Mass194.08
IUPAC Name3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESNCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C6H9F3N4/c7-6(8,9)5(1-10)2-13-4-11-3-12-13/h3-5H,1-2,10H2
InChIKeyKMMNGYFFYPYNNH-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (CID 103366502) is 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is NCC(Cn1cncn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The InChIKey is KMMNGYFFYPYNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4/c7-6(8,9)5(1-10)2-13-4-11-3-12-13/h3-5H,1-2,10H2.
What are the key properties of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine has a molecular weight of 194.16 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is sourced from PubChem (CID 103366502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).