2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

C26H34N4O3S — CID 121117551

IUPAC2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H34N4O3S/c1-5-29-24(27-30(25(29)31)19-20-9-7-6-8-10-20)21-15-17-28(18-16-21)34(32,33)23-13-11-22(12-14-23)26(2,3)4/h6-14,21H,5,15-19H2,1-4H3
InChIKeyMXHPEUQQDBCDMU-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.98
Rot. Bonds6

About 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 121117551) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID121117551
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H34N4O3S/c1-5-29-24(27-30(25(29)31)19-20-9-7-6-8-10-20)21-15-17-28(18-16-21)34(32,33)23-13-11-22(12-14-23)26(2,3)4/h6-14,21H,5,15-19H2,1-4H3
InChIKeyMXHPEUQQDBCDMU-UHFFFAOYSA-N
XLogP3.98
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (CID 121117551) is 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is MXHPEUQQDBCDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-5-29-24(27-30(25(29)31)19-20-9-7-6-8-10-20)21-15-17-28(18-16-21)34(32,33)23-13-11-22(12-14-23)26(2,3)4/h6-14,21H,5,15-19H2,1-4H3.
What are the key properties of 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 482.65 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).