1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol

C15H25F3N4OS — CID 72846962

IUPAC1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)c1nc(CC2CCN(C)CC2)nn1CC(F)(F)F
InChIInChI=1S/C15H25F3N4OS/c1-21-6-3-11(4-7-21)9-13-19-14(12(23)5-8-24-2)22(20-13)10-15(16,17)18/h11-12,23H,3-10H2,1-2H3
InChIKeyCEYJLNNTWVIYRC-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.51
Rot. Bonds7

About 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol

1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol (PubChem CID 72846962) has the molecular formula C15H25F3N4OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol
PubChem CID72846962
Molecular FormulaC15H25F3N4OS
Molecular Weight366.45 g/mol
Exact Mass366.17
IUPAC Name1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol
SMILESCSCCC(O)c1nc(CC2CCN(C)CC2)nn1CC(F)(F)F
InChIInChI=1S/C15H25F3N4OS/c1-21-6-3-11(4-7-21)9-13-19-14(12(23)5-8-24-2)22(20-13)10-15(16,17)18/h11-12,23H,3-10H2,1-2H3
InChIKeyCEYJLNNTWVIYRC-UHFFFAOYSA-N
XLogP2.51
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol?
The IUPAC name of 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol (CID 72846962) is 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol.
What is the SMILES notation for 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol?
The canonical SMILES for 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol is CSCCC(O)c1nc(CC2CCN(C)CC2)nn1CC(F)(F)F.
What is the InChIKey of 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol?
The InChIKey is CEYJLNNTWVIYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4OS/c1-21-6-3-11(4-7-21)9-13-19-14(12(23)5-8-24-2)22(20-13)10-15(16,17)18/h11-12,23H,3-10H2,1-2H3.
What are the key properties of 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol?
1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol has a molecular weight of 366.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-ol is sourced from PubChem (CID 72846962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).