[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine

C10H9F3N4O — CID 122241214

IUPAC[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)18-9-3-1-2-8(4-9)17-6-7(5-14)15-16-17/h1-4,6H,5,14H2
InChIKeyUGJKIMVPBYFLHO-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.62
Rot. Bonds3

About [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine

[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine (PubChem CID 122241214) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine
PubChem CID122241214
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)18-9-3-1-2-8(4-9)17-6-7(5-14)15-16-17/h1-4,6H,5,14H2
InChIKeyUGJKIMVPBYFLHO-UHFFFAOYSA-N
XLogP1.62
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine (CID 122241214) is [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine is NCc1cn(-c2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine?
The InChIKey is UGJKIMVPBYFLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c11-10(12,13)18-9-3-1-2-8(4-9)17-6-7(5-14)15-16-17/h1-4,6H,5,14H2.
What are the key properties of [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine?
[1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine has a molecular weight of 258.20 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(trifluoromethoxy)phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 122241214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).