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

C23H26N4O2S — CID 90540480

IUPAC5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCSc1ccccc1C(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C23H26N4O2S/c1-3-30-20-12-8-7-11-19(20)22(28)26-15-13-17(14-16-26)21-24-25(2)23(29)27(21)18-9-5-4-6-10-18/h4-12,17H,3,13-16H2,1-2H3
InChIKeyYJEREONGJNOBCW-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.70
Rot. Bonds5

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

5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540480) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540480
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCCSc1ccccc1C(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C23H26N4O2S/c1-3-30-20-12-8-7-11-19(20)22(28)26-15-13-17(14-16-26)21-24-25(2)23(29)27(21)18-9-5-4-6-10-18/h4-12,17H,3,13-16H2,1-2H3
InChIKeyYJEREONGJNOBCW-UHFFFAOYSA-N
XLogP3.70
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2-ethylsulfanylbenzoyl)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

Related Compounds

2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115527
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540357
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801
2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540523
2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540453
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786986
5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540529
5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540515
N-(2-methoxyethyl)-4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90540574
2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540322
(2-ethylsulfanylphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178535
N-methyl-2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793786

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 90540480) is 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is CCSc1ccccc1C(=O)N1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is YJEREONGJNOBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-3-30-20-12-8-7-11-19(20)22(28)26-15-13-17(14-16-26)21-24-25(2)23(29)27(21)18-9-5-4-6-10-18/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 422.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).