2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine

C16H20F3N5O — CID 175844568

IUPAC2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESNCCC1CCN(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)25-14-3-1-13(2-4-14)24-11-21-15(22-24)23-9-6-12(5-8-20)7-10-23/h1-4,11-12H,5-10,20H2
InChIKeyZEYMZOXMRGJHKM-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.73
Rot. Bonds5

About 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine

2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (PubChem CID 175844568) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
PubChem CID175844568
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESNCCC1CCN(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)25-14-3-1-13(2-4-14)24-11-21-15(22-24)23-9-6-12(5-8-20)7-10-23/h1-4,11-12H,5-10,20H2
InChIKeyZEYMZOXMRGJHKM-UHFFFAOYSA-N
XLogP2.73
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-N-[[2-methoxy-5-(1,2,4-triazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10784942
1-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 11084390
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 45846216
US9605007, Example 74
CID 69269795
4-{[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
CID 56755446
N-[4-(difluoromethoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75424926
1-[4-(Trifluoromethoxy)phenyl]tetrazole
CID 69730003
N-(4-Methoxyphenyl)-3-[(4-methyl-4H-1,2,4-triazol-3-YL)methyl]piperidine-1-carboxamide
CID 124053281
2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide
CID 97134538
1-[(1S)-1-[2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 129617309
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4,6-triamine
CID 10275212
6-N-(cyclohexylmethyl)-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-methylpyrrolidin-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 11154620

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The IUPAC name of 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (CID 175844568) is 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The canonical SMILES for 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is NCCC1CCN(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The InChIKey is ZEYMZOXMRGJHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c17-16(18,19)25-14-3-1-13(2-4-14)24-11-21-15(22-24)23-9-6-12(5-8-20)7-10-23/h1-4,11-12H,5-10,20H2.
What are the key properties of 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine has a molecular weight of 355.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 175844568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).