1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione

C17H12N6O4S — CID 2927216

IUPAC1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N6O4S/c24-15-10-14(16(25)21(15)11-6-8-13(9-7-11)23(26)27)28-17-18-19-20-22(17)12-4-2-1-3-5-12/h1-9,14H,10H2
InChIKeyFEYSEBSALRMGIN-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.99
Rot. Bonds5

About 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione

1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2927216) has the molecular formula C17H12N6O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2927216
Molecular FormulaC17H12N6O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N6O4S/c24-15-10-14(16(25)21(15)11-6-8-13(9-7-11)23(26)27)28-17-18-19-20-22(17)12-4-2-1-3-5-12/h1-9,14H,10H2
InChIKeyFEYSEBSALRMGIN-UHFFFAOYSA-N
XLogP1.99
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1-Phenyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-2-one
CID 2555772
1-(3-chlorophenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2950397
Pyrrolidine-2,5-dione, 3-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-1-phenyl-
CID 2973118
N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 576275
N-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2924754
1-(4-Fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 2936757
1,2-Bis[1-(4-nitrophenyl)tetrazol-5-ylsulfanyl]-ethane
CID 23249851
N-(4-fluorophenyl)-2-{[1-(4-nitrophenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1018297
(3S)-1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 1835890
(3R)-1-(4-fluoro-3-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 1835892
2-{[1-(4-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
CID 2980261
1-(3,4-Difluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione
CID 17035941

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione (CID 2927216) is 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is FEYSEBSALRMGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O4S/c24-15-10-14(16(25)21(15)11-6-8-13(9-7-11)23(26)27)28-17-18-19-20-22(17)12-4-2-1-3-5-12/h1-9,14H,10H2.
What are the key properties of 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione?
1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 396.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2927216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).