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

C17H14F2N6O2S — CID 135743808

IUPACN-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C/c2ccccc2O)n1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14F2N6O2S/c18-11-5-6-13(12(19)7-11)21-15(27)9-28-17-22-16(24-25-17)23-20-8-10-3-1-2-4-14(10)26/h1-8,26H,9H2,(H,21,27)(H2,22,23,24,25)/b20-8+
InChIKeyVTNMDCLLXIXGON-DNTJNYDQSA-N
MW404.40 g/mol
LogP2.97
Rot. Bonds7

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

N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135743808) has the molecular formula C17H14F2N6O2S and a molecular weight of 404.40 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135743808
Molecular FormulaC17H14F2N6O2S
Molecular Weight404.40 g/mol
Exact Mass404.09
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C/c2ccccc2O)n1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14F2N6O2S/c18-11-5-6-13(12(19)7-11)21-15(27)9-28-17-22-16(24-25-17)23-20-8-10-3-1-2-4-14(10)26/h1-8,26H,9H2,(H,21,27)(H2,22,23,24,25)/b20-8+
InChIKeyVTNMDCLLXIXGON-DNTJNYDQSA-N
XLogP2.97
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135745444
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913544
N-(2,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330
N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135900734
N-(3-fluorophenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7942247
N-(2,5-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556313
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
N-(2,4-difluorophenyl)-2-quinazolin-2-ylsulfanylacetamide
CID 5142642
2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17369023
N-(2,5-dimethylphenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7926577
N-(2,4-difluorophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922404
2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17369065

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135743808) is N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(N/N=C/c2ccccc2O)n1)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VTNMDCLLXIXGON-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14F2N6O2S/c18-11-5-6-13(12(19)7-11)21-15(27)9-28-17-22-16(24-25-17)23-20-8-10-3-1-2-4-14(10)26/h1-8,26H,9H2,(H,21,27)(H2,22,23,24,25)/b20-8+.
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 404.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135743808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).