(5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one

C14H20BrN3O — CID 92503336

IUPAC(5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one
SMILESCCCCC[C@@]1(C)NC(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C14H20BrN3O/c1-3-4-5-10-14(2)16-13(19)18(17-14)12-8-6-11(15)7-9-12/h6-9,17H,3-5,10H2,1-2H3,(H,16,19)/t14-/m0/s1
InChIKeySTQIGDOYYYBEPH-AWEZNQCLSA-N
MW326.24 g/mol
LogP3.78
Rot. Bonds5

About (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one

(5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one (PubChem CID 92503336) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name(5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one
PubChem CID92503336
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name(5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one
SMILESCCCCC[C@@]1(C)NC(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C14H20BrN3O/c1-3-4-5-10-14(2)16-13(19)18(17-14)12-8-6-11(15)7-9-12/h6-9,17H,3-5,10H2,1-2H3,(H,16,19)/t14-/m0/s1
InChIKeySTQIGDOYYYBEPH-AWEZNQCLSA-N
XLogP3.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one?
The IUPAC name of (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one (CID 92503336) is (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one?
The canonical SMILES for (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one is CCCCC[C@@]1(C)NC(=O)N(c2ccc(Br)cc2)N1.
What is the InChIKey of (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one?
The InChIKey is STQIGDOYYYBEPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-3-4-5-10-14(2)16-13(19)18(17-14)12-8-6-11(15)7-9-12/h6-9,17H,3-5,10H2,1-2H3,(H,16,19)/t14-/m0/s1.
What are the key properties of (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one?
(5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one has a molecular weight of 326.24 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-bromophenyl)-5-methyl-5-pentyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 92503336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).