(2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C25H30BrN5O2S2 — CID 98291593

About (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 98291593) has the molecular formula C25H30BrN5O2S2 and a molecular weight of 576.59 g/mol. Its IUPAC name is (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

• Compound Name: (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• PubChem CID: 98291593
• Molecular Formula: C25H30BrN5O2S2
• Molecular Weight: 576.59 g/mol
• Exact Mass: 575.10
• IUPAC Name: (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
• SMILES: CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)[C@@H](C#N)c1nc(C)cs1
• InChI: InChI=1S/C25H30BrN5O2S2/c1-3-4-5-6-7-8-13-31-23(15-33-20-11-9-19(26)10-12-20)29-30-25(31)35-17-22(32)21(14-27)24-28-18(2)16-34-24/h9-12,16,21H,3-8,13,15,17H2,1-2H3/t21-/m1/s1
• InChIKey: JAXIFZBJYBJWNA-OAQYLSRUSA-N
• XLogP: 6.71
• TPSA: 93.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The IUPAC name of (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 98291593) is (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

What is the SMILES notation for (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The canonical SMILES for (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)[C@@H](C#N)c1nc(C)cs1.

What is the InChIKey of (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

The InChIKey is JAXIFZBJYBJWNA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30BrN5O2S2/c1-3-4-5-6-7-8-13-31-23(15-33-20-11-9-19(26)10-12-20)29-30-25(31)35-17-22(32)21(14-27)24-28-18(2)16-34-24/h9-12,16,21H,3-8,13,15,17H2,1-2H3/t21-/m1/s1.

What are the key properties of (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?

(2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 576.59 g/mol, XLogP of 6.71, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 98291593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).