N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H17FN6O3S — CID 4780526

IUPACN-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H17FN6O3S/c23-15-6-8-16(9-7-15)25-19-11-10-18(29(31)32)12-20(19)26-21(30)13-33-22-27-24-14-28(22)17-4-2-1-3-5-17/h1-12,14,25H,13H2,(H,26,30)
InChIKeyZMMNHTYHCBTBFT-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.79
Rot. Bonds8

About N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4780526) has the molecular formula C22H17FN6O3S and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4780526
Molecular FormulaC22H17FN6O3S
Molecular Weight464.48 g/mol
Exact Mass464.11
IUPAC NameN-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H17FN6O3S/c23-15-6-8-16(9-7-15)25-19-11-10-18(29(31)32)12-20(19)26-21(30)13-33-22-27-24-14-28(22)17-4-2-1-3-5-17/h1-12,14,25H,13H2,(H,26,30)
InChIKeyZMMNHTYHCBTBFT-UHFFFAOYSA-N
XLogP4.79
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4794820
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660781
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 55488418
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55535314
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787341
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
N-(2-phenylsulfanylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4600275

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4780526) is N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZMMNHTYHCBTBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3S/c23-15-6-8-16(9-7-15)25-19-11-10-18(29(31)32)12-20(19)26-21(30)13-33-22-27-24-14-28(22)17-4-2-1-3-5-17/h1-12,14,25H,13H2,(H,26,30).
What are the key properties of N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 464.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-5-nitrophenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4780526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).