2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C23H20N6O2S — CID 17048481

IUPAC2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESNn1c(N/N=C/c2cccc(Oc3ccccc3)c2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C23H20N6O2S/c24-29-22(27-28-23(29)32-16-21(30)18-9-3-1-4-10-18)26-25-15-17-8-7-13-20(14-17)31-19-11-5-2-6-12-19/h1-15H,16,24H2,(H,26,27)/b25-15+
InChIKeyVJHGMRCMNNGVJP-MFKUBSTISA-N
MW444.52 g/mol
LogP4.21
Rot. Bonds9

About 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 17048481) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID17048481
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESNn1c(N/N=C/c2cccc(Oc3ccccc3)c2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C23H20N6O2S/c24-29-22(27-28-23(29)32-16-21(30)18-9-3-1-4-10-18)26-25-15-17-8-7-13-20(14-17)31-19-11-5-2-6-12-19/h1-15H,16,24H2,(H,26,27)/b25-15+
InChIKeyVJHGMRCMNNGVJP-MFKUBSTISA-N
XLogP4.21
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048795
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17048533
2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048560
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17048467
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17048463
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 17048476
2-[[4-amino-5-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17049585
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17048094
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 17048718
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 17049744
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 17048641
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17049515

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 17048481) is 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Nn1c(N/N=C/c2cccc(Oc3ccccc3)c2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is VJHGMRCMNNGVJP-MFKUBSTISA-N. The full InChI is InChI=1S/C23H20N6O2S/c24-29-22(27-28-23(29)32-16-21(30)18-9-3-1-4-10-18)26-25-15-17-8-7-13-20(14-17)31-19-11-5-2-6-12-19/h1-15H,16,24H2,(H,26,27)/b25-15+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 444.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 17048481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).