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

C22H16N4O3S — CID 21371259

IUPAC2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N4O3S/c27-20(16-8-3-1-4-9-16)15-30-22-24-23-21(25(22)18-11-5-2-6-12-18)17-10-7-13-19(14-17)26(28)29/h1-14H,15H2
InChIKeyYSPFHERFACFXGA-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.82
Rot. Bonds7

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

2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 21371259) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID21371259
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N4O3S/c27-20(16-8-3-1-4-9-16)15-30-22-24-23-21(25(22)18-11-5-2-6-12-18)17-10-7-13-19(14-17)26(28)29/h1-14H,15H2
InChIKeyYSPFHERFACFXGA-UHFFFAOYSA-N
XLogP4.82
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(4-fluorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21371301
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3485482
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022795
N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371267
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4201527
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135606313
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21371282
N-[(E)-(4-bromophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6881468
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1281681
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
CID 3768177
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 21371259) is 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is YSPFHERFACFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-20(16-8-3-1-4-9-16)15-30-22-24-23-21(25(22)18-11-5-2-6-12-18)17-10-7-13-19(14-17)26(28)29/h1-14H,15H2.
What are the key properties of 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 416.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 21371259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).