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

C12H13F3N4 — CID 117167147

IUPAC3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cnnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4/c13-12(14,15)10-5-1-2-6-11(10)19-9(4-3-7-16)8-17-18-19/h1-2,5-6,8H,3-4,7,16H2
InChIKeyQERDCICHURGMMJ-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.18
Rot. Bonds4

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

3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine (PubChem CID 117167147) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
PubChem CID117167147
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cnnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4/c13-12(14,15)10-5-1-2-6-11(10)19-9(4-3-7-16)8-17-18-19/h1-2,5-6,8H,3-4,7,16H2
InChIKeyQERDCICHURGMMJ-UHFFFAOYSA-N
XLogP2.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
3-(3-benzyltriazol-4-yl)propan-1-amine
CID 84681932
2-[3-(2-fluorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167132
3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167152
3-[1-methyl-7-(trifluoromethyl)indol-2-yl]propan-1-amine
CID 83919994
[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 115069424
3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-1-amine
CID 84630189
2-[3-(2-methylphenyl)triazol-4-yl]ethanol
CID 117167047
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229
5-(4,4,4-trifluorobutyl)-2-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
CID 135457359
5-tert-butyl-1-[2-(trifluoromethyl)phenyl]triazol-4-amine
CID 79507637
3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 115069455

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine (CID 117167147) is 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine is NCCCc1cnnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine?
The InChIKey is QERDCICHURGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c13-12(14,15)10-5-1-2-6-11(10)19-9(4-3-7-16)8-17-18-19/h1-2,5-6,8H,3-4,7,16H2.
What are the key properties of 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine?
3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine has a molecular weight of 270.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 117167147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).