2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone

C22H16N4O3S — CID 1304558

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3S/c27-20(17-10-7-13-19(14-17)26(28)29)15-30-22-24-23-21(16-8-3-1-4-9-16)25(22)18-11-5-2-6-12-18/h1-14H,15H2
InChIKeyXNODDKLNTDQISD-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.82
Rot. Bonds7

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 1304558) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID1304558
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3S/c27-20(17-10-7-13-19(14-17)26(28)29)15-30-22-24-23-21(16-8-3-1-4-9-16)25(22)18-11-5-2-6-12-18/h1-14H,15H2
InChIKeyXNODDKLNTDQISD-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

4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
CID 135357826
2-[[5-(4-Bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
2-{[4-(3-methylphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198225
1-(4-chlorophenyl)-2-((4-phenyl-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 16033083
2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1332846
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
CID 2085904
3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 2086062
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 15991528
2-{[5-(3-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 881297
N-[3-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 1018302

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (CID 1304558) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is XNODDKLNTDQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-20(17-10-7-13-19(14-17)26(28)29)15-30-22-24-23-21(16-8-3-1-4-9-16)25(22)18-11-5-2-6-12-18/h1-14H,15H2.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone 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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1304558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).