5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C18H26N4O3S — CID 50948240

IUPAC5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nn(C)c1=O
InChIInChI=1S/C18H26N4O3S/c1-3-22-17(19-20(2)18(22)23)13-15-9-11-21(12-10-15)26(24,25)14-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyHADQVWIKZPQSMQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.39
Rot. Bonds6

About 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 50948240) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID50948240
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nn(C)c1=O
InChIInChI=1S/C18H26N4O3S/c1-3-22-17(19-20(2)18(22)23)13-15-9-11-21(12-10-15)26(24,25)14-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
InChIKeyHADQVWIKZPQSMQ-UHFFFAOYSA-N
XLogP1.39
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 50948240) is 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(CC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nn(C)c1=O.
What is the InChIKey of 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is HADQVWIKZPQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-22-17(19-20(2)18(22)23)13-15-9-11-21(12-10-15)26(24,25)14-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3.
What are the key properties of 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 378.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylsulfonylpiperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 50948240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).