5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

C10H9Cl3N4O3S — CID 21275627

IUPAC5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9Cl3N4O3S/c1-6-14-16(21-10(11,12)13)9(18)15(6)7-2-4-8(5-3-7)17(19)20/h2-6,14H,1H3
InChIKeyFLQUNPNBYXKUMX-UHFFFAOYSA-N
MW371.63 g/mol
LogP3.66
Rot. Bonds3

About 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (PubChem CID 21275627) has the molecular formula C10H9Cl3N4O3S and a molecular weight of 371.63 g/mol. Its IUPAC name is 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
PubChem CID21275627
Molecular FormulaC10H9Cl3N4O3S
Molecular Weight371.63 g/mol
Exact Mass369.95
IUPAC Name5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9Cl3N4O3S/c1-6-14-16(21-10(11,12)13)9(18)15(6)7-2-4-8(5-3-7)17(19)20/h2-6,14H,1H3
InChIKeyFLQUNPNBYXKUMX-UHFFFAOYSA-N
XLogP3.66
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (CID 21275627) is 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is CC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The InChIKey is FLQUNPNBYXKUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3N4O3S/c1-6-14-16(21-10(11,12)13)9(18)15(6)7-2-4-8(5-3-7)17(19)20/h2-6,14H,1H3.
What are the key properties of 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one has a molecular weight of 371.63 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).