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

C19H23ClF3N5O3S — CID 154888699

IUPAC1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid
SMILESNCc1cn(CC2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN5OS.C2HF3O2/c18-14-1-3-16(4-2-14)25-12-17(24)22-7-5-13(6-8-22)10-23-11-15(9-19)20-21-23;3-2(4,5)1(6)7/h1-4,11,13H,5-10,12,19H2;(H,6,7)
InChIKeyVPSJGWRGXFFSET-UHFFFAOYSA-N
MW493.94 g/mol
LogP3.05
Rot. Bonds6

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

1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid (PubChem CID 154888699) has the molecular formula C19H23ClF3N5O3S and a molecular weight of 493.94 g/mol. Its IUPAC name is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid
PubChem CID154888699
Molecular FormulaC19H23ClF3N5O3S
Molecular Weight493.94 g/mol
Exact Mass493.12
IUPAC Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid
SMILESNCc1cn(CC2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN5OS.C2HF3O2/c18-14-1-3-16(4-2-14)25-12-17(24)22-7-5-13(6-8-22)10-23-11-15(9-19)20-21-23;3-2(4,5)1(6)7/h1-4,11,13H,5-10,12,19H2;(H,6,7)
InChIKeyVPSJGWRGXFFSET-UHFFFAOYSA-N
XLogP3.05
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.05
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-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid (CID 154888699) is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid is NCc1cn(CC2CCN(C(=O)CSc3ccc(Cl)cc3)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-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VPSJGWRGXFFSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS.C2HF3O2/c18-14-1-3-16(4-2-14)25-12-17(24)22-7-5-13(6-8-22)10-23-11-15(9-19)20-21-23;3-2(4,5)1(6)7/h1-4,11,13H,5-10,12,19H2;(H,6,7).
What are the key properties of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid?
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 493.94 g/mol, XLogP of 3.05, 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-(4-chlorophenyl)sulfanylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).