(5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one

C13H18BrN3O — CID 92503343

IUPAC(5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one
SMILESCCC[C@]1(CC)NC(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C13H18BrN3O/c1-3-9-13(4-2)15-12(18)17(16-13)11-7-5-10(14)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)/t13-/m1/s1
InChIKeyWYUGLYWRIPQFSM-CYBMUJFWSA-N
MW312.21 g/mol
LogP3.39
Rot. Bonds4

About (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one

(5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one (PubChem CID 92503343) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name(5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one
PubChem CID92503343
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one
SMILESCCC[C@]1(CC)NC(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C13H18BrN3O/c1-3-9-13(4-2)15-12(18)17(16-13)11-7-5-10(14)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)/t13-/m1/s1
InChIKeyWYUGLYWRIPQFSM-CYBMUJFWSA-N
XLogP3.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one?
The IUPAC name of (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one (CID 92503343) is (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one?
The canonical SMILES for (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one is CCC[C@]1(CC)NC(=O)N(c2ccc(Br)cc2)N1.
What is the InChIKey of (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one?
The InChIKey is WYUGLYWRIPQFSM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-3-9-13(4-2)15-12(18)17(16-13)11-7-5-10(14)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)/t13-/m1/s1.
What are the key properties of (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one?
(5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one has a molecular weight of 312.21 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-bromophenyl)-5-ethyl-5-propyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 92503343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).