(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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Related Compounds

5-Methyl-5-(3-methyl-3-butenyl)-2-phenyl-1,2,4-triazolan-3-one
CID 2731672
2-Phenyl-1,2,4-triazaspiro[4.5]decan-3-one
CID 1473313
5-Heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
CID 2852643
N-(4-bromophenyl)-N'-(tert-butyl)urea
CID 6467888
1-(4-Bromophenyl)-3-(4-methylpiperazin-1-yl)urea
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Bicarbamimide, 2-(p-bromophenyl)-3-methyl-
CID 215105
1-Methyl-3-(4-bromophenyl)-1-nitrosourea
CID 146740
4-(4-Bromophenyl)-5-thioxo-1,2,4-triazolidin-3-one
CID 62897105
1-(4-Bromophenyl)-3-carbamoylurea
CID 253519
2-(4-Bromophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
CID 100601286
1-(4-Bromophenyl)-3-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)urea
CID 71571934
US10434112, Table 3.9
CID 130293564

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).