2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C18H21F3N4O2S — CID 122161718

IUPAC2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)CSCc3ccccc3)CC2)c1=O
InChIInChI=1S/C18H21F3N4O2S/c1-23-16(18(19,20)21)22-25(17(23)27)14-7-9-24(10-8-14)15(26)12-28-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyWOVDTCCQHXBLBW-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.70
Rot. Bonds5

About 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122161718) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122161718
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)CSCc3ccccc3)CC2)c1=O
InChIInChI=1S/C18H21F3N4O2S/c1-23-16(18(19,20)21)22-25(17(23)27)14-7-9-24(10-8-14)15(26)12-28-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyWOVDTCCQHXBLBW-UHFFFAOYSA-N
XLogP2.70
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122161718) is 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)CSCc3ccccc3)CC2)c1=O.
What is the InChIKey of 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is WOVDTCCQHXBLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-23-16(18(19,20)21)22-25(17(23)27)14-7-9-24(10-8-14)15(26)12-28-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 414.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122161718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).