2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one

C25H30N4O2S — CID 121115527

IUPAC2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCSc1ccccc1C(=O)N1CCC(c2nn(Cc3ccccc3)c(=O)n2CC)CC1
InChIInChI=1S/C25H30N4O2S/c1-3-28-23(26-29(25(28)31)18-19-10-6-5-7-11-19)20-14-16-27(17-15-20)24(30)21-12-8-9-13-22(21)32-4-2/h5-13,20H,3-4,14-18H2,1-2H3
InChIKeyUALKGBNANKACCG-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.24
Rot. Bonds7

About 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one

2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115527) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115527
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCSc1ccccc1C(=O)N1CCC(c2nn(Cc3ccccc3)c(=O)n2CC)CC1
InChIInChI=1S/C25H30N4O2S/c1-3-28-23(26-29(25(28)31)18-19-10-6-5-7-11-19)20-14-16-27(17-15-20)24(30)21-12-8-9-13-22(21)32-4-2/h5-13,20H,3-4,14-18H2,1-2H3
InChIKeyUALKGBNANKACCG-UHFFFAOYSA-N
XLogP4.24
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115451
2-benzyl-4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115552
2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115530
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 121115636
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540480
2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115512
2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121115542
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)piperidine-1-carboxamide
CID 121115629
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118255
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786986

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115527) is 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCSc1ccccc1C(=O)N1CCC(c2nn(Cc3ccccc3)c(=O)n2CC)CC1.
What is the InChIKey of 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is UALKGBNANKACCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-3-28-23(26-29(25(28)31)18-19-10-6-5-7-11-19)20-14-16-27(17-15-20)24(30)21-12-8-9-13-22(21)32-4-2/h5-13,20H,3-4,14-18H2,1-2H3.
What are the key properties of 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 450.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).