4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine

C5H5Cl3N4S — CID 26980

IUPAC4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C5H5Cl3N4S/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12)
InChIKeyYXUPRFHQQYZYNZ-UHFFFAOYSA-N
MW259.55 g/mol
LogP2.00
Rot. Bonds1

About 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 26980) has the molecular formula C5H5Cl3N4S and a molecular weight of 259.55 g/mol. Its IUPAC name is 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID26980
Molecular FormulaC5H5Cl3N4S
Molecular Weight259.55 g/mol
Exact Mass257.93
IUPAC Name4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C5H5Cl3N4S/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12)
InChIKeyYXUPRFHQQYZYNZ-UHFFFAOYSA-N
XLogP2.00
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 26980) is 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine is CSc1nc(N)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is YXUPRFHQQYZYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3N4S/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12).
What are the key properties of 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 259.55 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 26980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).