2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide

C26H24BrN5OS — CID 6886539

IUPAC2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H24BrN5OS/c1-18(2)20-10-8-19(9-11-20)16-28-29-24(33)17-34-26-31-30-25(21-12-14-22(27)15-13-21)32(26)23-6-4-3-5-7-23/h3-16,18H,17H2,1-2H3,(H,29,33)/b28-16+
InChIKeyNSXCUERQBOGZAF-LQKURTRISA-N
MW534.48 g/mol
LogP6.06
Rot. Bonds8

About 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 6886539) has the molecular formula C26H24BrN5OS and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID6886539
Molecular FormulaC26H24BrN5OS
Molecular Weight534.48 g/mol
Exact Mass533.09
IUPAC Name2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H24BrN5OS/c1-18(2)20-10-8-19(9-11-20)16-28-29-24(33)17-34-26-31-30-25(21-12-14-22(27)15-13-21)32(26)23-6-4-3-5-7-23/h3-16,18H,17H2,1-2H3,(H,29,33)/b28-16+
InChIKeyNSXCUERQBOGZAF-LQKURTRISA-N
XLogP6.06
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 6885059
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6880985
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 4510288
N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886344
N-[(E)-(3-bromophenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884284
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641600
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6382101
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
N-[(E)-(4-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6869862
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136758788

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 6886539) is 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is CC(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is NSXCUERQBOGZAF-LQKURTRISA-N. The full InChI is InChI=1S/C26H24BrN5OS/c1-18(2)20-10-8-19(9-11-20)16-28-29-24(33)17-34-26-31-30-25(21-12-14-22(27)15-13-21)32(26)23-6-4-3-5-7-23/h3-16,18H,17H2,1-2H3,(H,29,33)/b28-16+.
What are the key properties of 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 534.48 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6886539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).