2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

C22H18BrN5OS2 — CID 6368408

IUPAC2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C22H18BrN5OS2/c1-15(19-8-5-13-30-19)24-25-20(29)14-31-22-27-26-21(16-6-3-2-4-7-16)28(22)18-11-9-17(23)10-12-18/h2-13H,14H2,1H3,(H,25,29)/b24-15-
InChIKeyOYPXMEHLJRTLND-IWIPYMOSSA-N
MW512.46 g/mol
LogP5.39
Rot. Bonds7

About 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (PubChem CID 6368408) has the molecular formula C22H18BrN5OS2 and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
PubChem CID6368408
Molecular FormulaC22H18BrN5OS2
Molecular Weight512.46 g/mol
Exact Mass511.01
IUPAC Name2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C22H18BrN5OS2/c1-15(19-8-5-13-30-19)24-25-20(29)14-31-22-27-26-21(16-6-3-2-4-7-16)28(22)18-11-9-17(23)10-12-18/h2-13H,14H2,1H3,(H,25,29)/b24-15-
InChIKeyOYPXMEHLJRTLND-IWIPYMOSSA-N
XLogP5.39
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6374110
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 1388445
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6371700
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylideneamino)acetamide
CID 1417493
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 1354703
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 3787047
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6134660
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 4506537
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 6132908
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6386748
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374018
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-fluorophenyl)ethylideneamino]acetamide
CID 16556141

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (CID 6368408) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccs1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The InChIKey is OYPXMEHLJRTLND-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H18BrN5OS2/c1-15(19-8-5-13-30-19)24-25-20(29)14-31-22-27-26-21(16-6-3-2-4-7-16)28(22)18-11-9-17(23)10-12-18/h2-13H,14H2,1H3,(H,25,29)/b24-15-.
What are the key properties of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide has a molecular weight of 512.46 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide is sourced from PubChem (CID 6368408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).