6-(trichloromethyl)-1,3,5-triazine-2,4-diamine

C4H4Cl3N5 — CID 27676

IUPAC6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H4Cl3N5/c5-4(6,7)1-10-2(8)12-3(9)11-1/h(H4,8,9,10,11,12)
InChIKeyQHFYHZBGKSVKIC-UHFFFAOYSA-N
MW228.47 g/mol
LogP0.86
Rot. Bonds

About 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine

6-(trichloromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 27676) has the molecular formula C4H4Cl3N5 and a molecular weight of 228.47 g/mol. Its IUPAC name is 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID27676
Molecular FormulaC4H4Cl3N5
Molecular Weight228.47 g/mol
Exact Mass226.95
IUPAC Name6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H4Cl3N5/c5-4(6,7)1-10-2(8)12-3(9)11-1/h(H4,8,9,10,11,12)
InChIKeyQHFYHZBGKSVKIC-UHFFFAOYSA-N
XLogP0.86
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine (CID 27676) is 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is QHFYHZBGKSVKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3N5/c5-4(6,7)1-10-2(8)12-3(9)11-1/h(H4,8,9,10,11,12).
What are the key properties of 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine?
6-(trichloromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 228.47 g/mol, XLogP of 0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trichloromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 27676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).