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

C16H21BrN4O3S — CID 91909417

IUPAC5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)nn(C)c1=O
InChIInChI=1S/C16H21BrN4O3S/c1-3-21-15(18-19(2)16(21)22)12-7-9-20(10-8-12)25(23,24)14-6-4-5-13(17)11-14/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyNNMVYDZAXJMZBL-UHFFFAOYSA-N
MW429.34 g/mol
LogP1.93
Rot. Bonds4

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

5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 91909417) has the molecular formula C16H21BrN4O3S and a molecular weight of 429.34 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID91909417
Molecular FormulaC16H21BrN4O3S
Molecular Weight429.34 g/mol
Exact Mass428.05
IUPAC Name5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)nn(C)c1=O
InChIInChI=1S/C16H21BrN4O3S/c1-3-21-15(18-19(2)16(21)22)12-7-9-20(10-8-12)25(23,24)14-6-4-5-13(17)11-14/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyNNMVYDZAXJMZBL-UHFFFAOYSA-N
XLogP1.93
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 91909417) is 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)nn(C)c1=O.
What is the InChIKey of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is NNMVYDZAXJMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3S/c1-3-21-15(18-19(2)16(21)22)12-7-9-20(10-8-12)25(23,24)14-6-4-5-13(17)11-14/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 429.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 91909417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).