2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C19H20BrN7OS — CID 17048341

IUPAC2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)cc1
InChIInChI=1S/C19H20BrN7OS/c1-13-5-7-14(8-6-13)10-22-17(28)12-29-19-26-25-18(27(19)21)24-23-11-15-3-2-4-16(20)9-15/h2-9,11H,10,12,21H2,1H3,(H,22,28)(H,24,25)/b23-11+
InChIKeyNOTGTLWLFIQQJN-FOKLQQMPSA-N
MW474.39 g/mol
LogP2.92
Rot. Bonds8

About 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 17048341) has the molecular formula C19H20BrN7OS and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID17048341
Molecular FormulaC19H20BrN7OS
Molecular Weight474.39 g/mol
Exact Mass473.06
IUPAC Name2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)cc1
InChIInChI=1S/C19H20BrN7OS/c1-13-5-7-14(8-6-13)10-22-17(28)12-29-19-26-25-18(27(19)21)24-23-11-15-3-2-4-16(20)9-15/h2-9,11H,10,12,21H2,1H3,(H,22,28)(H,24,25)/b23-11+
InChIKeyNOTGTLWLFIQQJN-FOKLQQMPSA-N
XLogP2.92
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 17049682
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17048309
2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049698
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17048349
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 17048316
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 17048378
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 17049920
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17048068
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17074771
2-[[4-amino-5-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17075997
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 17048348
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17048467

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 17048341) is 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is NOTGTLWLFIQQJN-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H20BrN7OS/c1-13-5-7-14(8-6-13)10-22-17(28)12-29-19-26-25-18(27(19)21)24-23-11-15-3-2-4-16(20)9-15/h2-9,11H,10,12,21H2,1H3,(H,22,28)(H,24,25)/b23-11+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 474.39 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 17048341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).