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

C4H5Cl3N6 — CID 141245550

IUPAC2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(NC(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H5Cl3N6/c5-4(6,7)13-3-11-1(8)10-2(9)12-3/h(H5,8,9,10,11,12,13)
InChIKeyPHPVTFWOCQCNEG-UHFFFAOYSA-N
MW243.48 g/mol
LogP0.78
Rot. Bonds1

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

2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 141245550) has the molecular formula C4H5Cl3N6 and a molecular weight of 243.48 g/mol. Its IUPAC name is 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID141245550
Molecular FormulaC4H5Cl3N6
Molecular Weight243.48 g/mol
Exact Mass241.96
IUPAC Name2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(NC(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H5Cl3N6/c5-4(6,7)13-3-11-1(8)10-2(9)12-3/h(H5,8,9,10,11,12,13)
InChIKeyPHPVTFWOCQCNEG-UHFFFAOYSA-N
XLogP0.78
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.48
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine (CID 141245550) is 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(NC(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PHPVTFWOCQCNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3N6/c5-4(6,7)13-3-11-1(8)10-2(9)12-3/h(H5,8,9,10,11,12,13).
What are the key properties of 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 243.48 g/mol, XLogP of 0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(trichloromethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 141245550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).