[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C11H10F3N5O — CID 102709398

IUPAC[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESNCCn1cc(C(=O)c2cnccc2C(F)(F)F)nn1
InChIInChI=1S/C11H10F3N5O/c12-11(13,14)8-1-3-16-5-7(8)10(20)9-6-19(4-2-15)18-17-9/h1,3,5-6H,2,4,15H2
InChIKeyIDJNFYGBICXODQ-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.88
Rot. Bonds4

About [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 102709398) has the molecular formula C11H10F3N5O and a molecular weight of 285.23 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID102709398
Molecular FormulaC11H10F3N5O
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESNCCn1cc(C(=O)c2cnccc2C(F)(F)F)nn1
InChIInChI=1S/C11H10F3N5O/c12-11(13,14)8-1-3-16-5-7(8)10(20)9-6-19(4-2-15)18-17-9/h1,3,5-6H,2,4,15H2
InChIKeyIDJNFYGBICXODQ-UHFFFAOYSA-N
XLogP0.88
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
CID 116583269
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
(6-methyl-2-pyridinyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102707596
(2,6-difluorophenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102707666
pyridin-3-yl-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102707532
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 59882075
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
(4-amino-3-fluorophenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709294
(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102707594
[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
CID 116583159
(3-methoxyphenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102707522

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 102709398) is [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is NCCn1cc(C(=O)c2cnccc2C(F)(F)F)nn1.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is IDJNFYGBICXODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O/c12-11(13,14)8-1-3-16-5-7(8)10(20)9-6-19(4-2-15)18-17-9/h1,3,5-6H,2,4,15H2.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 285.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 102709398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).