1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

C15H15F5N4 — CID 71873035

IUPAC1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESFc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)c(F)c1
InChIInChI=1S/C15H15F5N4/c16-11-3-1-9(12(17)5-11)6-21-7-14-23-22-13-4-2-10(8-24(13)14)15(18,19)20/h1,3,5,10,21H,2,4,6-8H2
InChIKeyBXWMXFXHVYSWBQ-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.97
Rot. Bonds4

About 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 71873035) has the molecular formula C15H15F5N4 and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID71873035
Molecular FormulaC15H15F5N4
Molecular Weight346.30 g/mol
Exact Mass346.12
IUPAC Name1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESFc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)c(F)c1
InChIInChI=1S/C15H15F5N4/c16-11-3-1-9(12(17)5-11)6-21-7-14-23-22-13-4-2-10(8-24(13)14)15(18,19)20/h1,3,5,10,21H,2,4,6-8H2
InChIKeyBXWMXFXHVYSWBQ-UHFFFAOYSA-N
XLogP2.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine with MolForge

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Related Compounds

(1S,2R,5S)-5-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-2-(2,4,5-trifluorophenyl)cyclohexanamine
CID 11538992
3-Phenyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine
CID 1478281
(1S,2R,5R)-5-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-(2,4,5-trifluorophenyl)cyclohexanamine
CID 44431317
6-[4-(4-Fluorobenzyl)piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro[1,2,4]triazolo[4,3-b]pyridazine
CID 46893453
[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium
CID 24916943
cis-(R)-2-(2,5-difluorophenyl)-1-(4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)cyclohexyl)ethanamine
CID 53317579
4-[(4-Fluorophenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine
CID 118726300
N-((5-(3,5-difluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclopentanamine
CID 45273672
7-[(4-fluorophenyl)methyl]-3-piperidin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134789914
3-phenyl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134794686
3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 46941623
3-((3-fluorophenyl)methyl)-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazine
CID 62586441

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 71873035) is 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is Fc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is BXWMXFXHVYSWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N4/c16-11-3-1-9(12(17)5-11)6-21-7-14-23-22-13-4-2-10(8-24(13)14)15(18,19)20/h1,3,5,10,21H,2,4,6-8H2.
What are the key properties of 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine has a molecular weight of 346.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 71873035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).