1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine

C12H13F3N4 — CID 117167254

IUPAC1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
SMILESCC(N)Cc1cnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N4/c1-8(16)5-11-7-17-18-19(11)10-4-2-3-9(6-10)12(13,14)15/h2-4,6-8H,5,16H2,1H3
InChIKeyOGWRKQLKEDAZRZ-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.18
Rot. Bonds3

About 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine

1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine (PubChem CID 117167254) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
PubChem CID117167254
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
SMILESCC(N)Cc1cnnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N4/c1-8(16)5-11-7-17-18-19(11)10-4-2-3-9(6-10)12(13,14)15/h2-4,6-8H,5,16H2,1H3
InChIKeyOGWRKQLKEDAZRZ-UHFFFAOYSA-N
XLogP2.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine (CID 117167254) is 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine.
What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine is CC(N)Cc1cnnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The InChIKey is OGWRKQLKEDAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-8(16)5-11-7-17-18-19(11)10-4-2-3-9(6-10)12(13,14)15/h2-4,6-8H,5,16H2,1H3.
What are the key properties of 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine has a molecular weight of 270.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine is sourced from PubChem (CID 117167254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).