5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione

C10H12N4O2S — CID 13258082

IUPAC5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESCC1(C)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C10H12N4O2S/c1-10(2)11-9(17)13(12-10)7-3-5-8(6-4-7)14(15)16/h3-6,12H,1-2H3,(H,11,17)
InChIKeyQLVYECRCZAHDOE-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.53
Rot. Bonds2

About 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione

5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (PubChem CID 13258082) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
PubChem CID13258082
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESCC1(C)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C10H12N4O2S/c1-10(2)11-9(17)13(12-10)7-3-5-8(6-4-7)14(15)16/h3-6,12H,1-2H3,(H,11,17)
InChIKeyQLVYECRCZAHDOE-UHFFFAOYSA-N
XLogP1.53
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (CID 13258082) is 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is CC1(C)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is QLVYECRCZAHDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-10(2)11-9(17)13(12-10)7-3-5-8(6-4-7)14(15)16/h3-6,12H,1-2H3,(H,11,17).
What are the key properties of 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 252.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 13258082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).