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

C16H15F2N7O2S — CID 17075931

IUPAC2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)o1
InChIInChI=1S/C16H15F2N7O2S/c1-9-2-4-11(27-9)7-20-22-15-23-24-16(25(15)19)28-8-14(26)21-13-5-3-10(17)6-12(13)18/h2-7H,8,19H2,1H3,(H,21,26)(H,22,23)/b20-7+
InChIKeyQTYZGAFZVALJKQ-IFRROFPPSA-N
MW407.41 g/mol
LogP2.35
Rot. Bonds7

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

2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 17075931) has the molecular formula C16H15F2N7O2S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
PubChem CID17075931
Molecular FormulaC16H15F2N7O2S
Molecular Weight407.41 g/mol
Exact Mass407.10
IUPAC Name2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)o1
InChIInChI=1S/C16H15F2N7O2S/c1-9-2-4-11(27-9)7-20-22-15-23-24-16(25(15)19)28-8-14(26)21-13-5-3-10(17)6-12(13)18/h2-7H,8,19H2,1H3,(H,21,26)(H,22,23)/b20-7+
InChIKeyQTYZGAFZVALJKQ-IFRROFPPSA-N
XLogP2.35
TPSA123.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
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-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 17075969
2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17075962
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-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17075977
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049952
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049703
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049794
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17048769
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17048767
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-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049698
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17048709

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 17075931) is 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)o1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is QTYZGAFZVALJKQ-IFRROFPPSA-N. The full InChI is InChI=1S/C16H15F2N7O2S/c1-9-2-4-11(27-9)7-20-22-15-23-24-16(25(15)19)28-8-14(26)21-13-5-3-10(17)6-12(13)18/h2-7H,8,19H2,1H3,(H,21,26)(H,22,23)/b20-7+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 407.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 17075931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).