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

C12H16BrN3O — CID 92503342

IUPAC(5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one
SMILESCC(C)[C@@]1(C)NC(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrN3O/c1-8(2)12(3)14-11(17)16(15-12)10-6-4-9(13)5-7-10/h4-8,15H,1-3H3,(H,14,17)/t12-/m0/s1
InChIKeyCBWXOIULPFNSLT-LBPRGKRZSA-N
MW298.18 g/mol
LogP2.86
Rot. Bonds2

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

(5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one (PubChem CID 92503342) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name(5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one
PubChem CID92503342
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one
SMILESCC(C)[C@@]1(C)NC(=O)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrN3O/c1-8(2)12(3)14-11(17)16(15-12)10-6-4-9(13)5-7-10/h4-8,15H,1-3H3,(H,14,17)/t12-/m0/s1
InChIKeyCBWXOIULPFNSLT-LBPRGKRZSA-N
XLogP2.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one?
The IUPAC name of (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one (CID 92503342) is (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one.
What is the SMILES notation for (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one?
The canonical SMILES for (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one is CC(C)[C@@]1(C)NC(=O)N(c2ccc(Br)cc2)N1.
What is the InChIKey of (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one?
The InChIKey is CBWXOIULPFNSLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8(2)12(3)14-11(17)16(15-12)10-6-4-9(13)5-7-10/h4-8,15H,1-3H3,(H,14,17)/t12-/m0/s1.
What are the key properties of (5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one?
(5S)-2-(4-bromophenyl)-5-methyl-5-propan-2-yl-1,2,4-triazolidin-3-one has a molecular weight of 298.18 g/mol, XLogP of 2.86, 2 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-propan-2-yl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 92503342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).