2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine

C12H15F3N6 — CID 81253748

IUPAC2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine
SMILESNC(Cc1cnc[nH]1)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H15F3N6/c13-12(14,15)7-1-2-10-19-20-11(21(10)5-7)9(16)3-8-4-17-6-18-8/h4,6-7,9H,1-3,5,16H2,(H,17,18)
InChIKeySHWYSYKIONOSGE-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.37
Rot. Bonds3

About 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine

2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine (PubChem CID 81253748) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine
PubChem CID81253748
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine
SMILESNC(Cc1cnc[nH]1)c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C12H15F3N6/c13-12(14,15)7-1-2-10-19-20-11(21(10)5-7)9(16)3-8-4-17-6-18-8/h4,6-7,9H,1-3,5,16H2,(H,17,18)
InChIKeySHWYSYKIONOSGE-UHFFFAOYSA-N
XLogP1.37
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine with MolForge

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Related Compounds

5-(1H-imidazol-4-ylmethyl)-7-methyl-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 56902786
4-[5-(3,3,3-trifluoro-2-pyrrolidin-1-ylpropyl)-1H-imidazol-2-yl]piperidine
CID 123423767
(1S)-1-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine
CID 72854265
(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100670202
(3R)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100670215
(3S)-1-[(1-methyltetrazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100670349
(3R)-1-[(1-methyltetrazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100670358
(3S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100733807
(3R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100733814
(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100736394
(3R)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100736404
(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100748536

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine?
The IUPAC name of 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine (CID 81253748) is 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine?
The canonical SMILES for 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine is NC(Cc1cnc[nH]1)c1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine?
The InChIKey is SHWYSYKIONOSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6/c13-12(14,15)7-1-2-10-19-20-11(21(10)5-7)9(16)3-8-4-17-6-18-8/h4,6-7,9H,1-3,5,16H2,(H,17,18).
What are the key properties of 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine?
2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine has a molecular weight of 300.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-1-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethanamine is sourced from PubChem (CID 81253748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).