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

C19H24F3N5O3S — CID 154887392

IUPAC1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid
SMILESNCc1cn(CC2CCN(C(=O)CSc3ccccc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,12,14H,6-11,13,18H2;(H,6,7)
InChIKeyNLBPBCRIXKWWCG-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.40
Rot. Bonds6

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

1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid (PubChem CID 154887392) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid
PubChem CID154887392
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid
SMILESNCc1cn(CC2CCN(C(=O)CSc3ccccc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,12,14H,6-11,13,18H2;(H,6,7)
InChIKeyNLBPBCRIXKWWCG-UHFFFAOYSA-N
XLogP2.40
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid (CID 154887392) is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid is NCc1cn(CC2CCN(C(=O)CSc3ccccc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NLBPBCRIXKWWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,12,14H,6-11,13,18H2;(H,6,7).
What are the key properties of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid?
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).