4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

C18H24N4O4S — CID 56722850

IUPAC4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)n[nH]c1=O
InChIInChI=1S/C18H24N4O4S/c1-3-22-17(19-20-18(22)24)14-8-10-21(11-9-14)16(23)12-13-4-6-15(7-5-13)27(2,25)26/h4-7,14H,3,8-12H2,1-2H3,(H,20,24)
InChIKeyIXTZSZSGIJBXJG-UHFFFAOYSA-N
MW392.48 g/mol
LogP0.94
Rot. Bonds5

About 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 56722850) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID56722850
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)n[nH]c1=O
InChIInChI=1S/C18H24N4O4S/c1-3-22-17(19-20-18(22)24)14-8-10-21(11-9-14)16(23)12-13-4-6-15(7-5-13)27(2,25)26/h4-7,14H,3,8-12H2,1-2H3,(H,20,24)
InChIKeyIXTZSZSGIJBXJG-UHFFFAOYSA-N
XLogP0.94
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 56722850) is 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is CCn1c(C2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is IXTZSZSGIJBXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-3-22-17(19-20-18(22)24)14-8-10-21(11-9-14)16(23)12-13-4-6-15(7-5-13)27(2,25)26/h4-7,14H,3,8-12H2,1-2H3,(H,20,24).
What are the key properties of 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 392.48 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56722850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).