[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C17H29F3N4O3 — CID 154888426

IUPAC[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCC(CC)CN1CCC(Cn2cc(CO)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O.C2HF3O2/c1-3-13(4-2)9-18-7-5-14(6-8-18)10-19-11-15(12-20)16-17-19;3-2(4,5)1(6)7/h11,13-14,20H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyMHKHOFGWAOJDKP-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.55
Rot. Bonds7

About [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154888426) has the molecular formula C17H29F3N4O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154888426
Molecular FormulaC17H29F3N4O3
Molecular Weight394.44 g/mol
Exact Mass394.22
IUPAC Name[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCC(CC)CN1CCC(Cn2cc(CO)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O.C2HF3O2/c1-3-13(4-2)9-18-7-5-14(6-8-18)10-19-11-15(12-20)16-17-19;3-2(4,5)1(6)7/h11,13-14,20H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyMHKHOFGWAOJDKP-UHFFFAOYSA-N
XLogP2.55
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154924728
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
1-[1-[[1-[(5-ethylthiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154886114
[1-[[1-(5-methylhexan-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 46993018
cycloheptyl-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986620
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
[1-(piperidin-4-ylmethyl)triazol-4-yl]methanol
CID 86262272
[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154891493
[1-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887702

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154888426) is [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is CCC(CC)CN1CCC(Cn2cc(CO)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is MHKHOFGWAOJDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O.C2HF3O2/c1-3-13(4-2)9-18-7-5-14(6-8-18)10-19-11-15(12-20)16-17-19;3-2(4,5)1(6)7/h11,13-14,20H,3-10,12H2,1-2H3;(H,6,7).
What are the key properties of [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 394.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).