2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide

C19H18BrN5OS — CID 5431604

IUPAC2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1
InChIInChI=1S/C19H18BrN5OS/c1-13-3-5-14(6-4-13)11-21-22-17(26)12-27-19-24-23-18(25(19)2)15-7-9-16(20)10-8-15/h3-11H,12H2,1-2H3,(H,22,26)/b21-11-
InChIKeyHHGLZAOJGLCUHI-NHDPSOOVSA-N
MW444.36 g/mol
LogP3.80
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide (PubChem CID 5431604) has the molecular formula C19H18BrN5OS and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
PubChem CID5431604
Molecular FormulaC19H18BrN5OS
Molecular Weight444.36 g/mol
Exact Mass443.04
IUPAC Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1
InChIInChI=1S/C19H18BrN5OS/c1-13-3-5-14(6-4-13)11-21-22-17(26)12-27-19-24-23-18(25(19)2)15-7-9-16(20)10-8-15/h3-11H,12H2,1-2H3,(H,22,26)/b21-11-
InChIKeyHHGLZAOJGLCUHI-NHDPSOOVSA-N
XLogP3.80
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.80
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-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6884710
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136764624
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6887095
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135548495
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135650577
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6886539
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 6885059
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 4620472
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 19579900
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4290972
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide (CID 5431604) is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide is Cc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is HHGLZAOJGLCUHI-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H18BrN5OS/c1-13-3-5-14(6-4-13)11-21-22-17(26)12-27-19-24-23-18(25(19)2)15-7-9-16(20)10-8-15/h3-11H,12H2,1-2H3,(H,22,26)/b21-11-.
What are the key properties of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 444.36 g/mol, XLogP of 3.80, 6 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5431604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).