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

C19H26N4O2S — CID 56720765

IUPAC5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCSC(C)C(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C19H26N4O2S/c1-4-26-14(2)18(24)22-12-10-15(11-13-22)17-20-21(3)19(25)23(17)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3
InChIKeyFYSFIMJMFBYUBG-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.42
Rot. Bonds5

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

5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 56720765) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID56720765
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCSC(C)C(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C19H26N4O2S/c1-4-26-14(2)18(24)22-12-10-15(11-13-22)17-20-21(3)19(25)23(17)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3
InChIKeyFYSFIMJMFBYUBG-UHFFFAOYSA-N
XLogP2.42
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 56720765) is 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is CCSC(C)C(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is FYSFIMJMFBYUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-4-26-14(2)18(24)22-12-10-15(11-13-22)17-20-21(3)19(25)23(17)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3.
What are the key properties of 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 374.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethylsulfanylpropanoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56720765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).