6-(trichloromethyl)-1,2,4-triazine

C4H2Cl3N3 — CID 67584633

IUPAC6-(trichloromethyl)-1,2,4-triazine
SMILESClC(Cl)(Cl)c1cncnn1
InChIInChI=1S/C4H2Cl3N3/c5-4(6,7)3-1-8-2-9-10-3/h1-2H
InChIKeyDMVRKTDYPULNIA-UHFFFAOYSA-N
MW198.44 g/mol
LogP1.70
Rot. Bonds

About 6-(trichloromethyl)-1,2,4-triazine

6-(trichloromethyl)-1,2,4-triazine (PubChem CID 67584633) has the molecular formula C4H2Cl3N3 and a molecular weight of 198.44 g/mol. Its IUPAC name is 6-(trichloromethyl)-1,2,4-triazine.

Molecular Properties

Compound Name6-(trichloromethyl)-1,2,4-triazine
PubChem CID67584633
Molecular FormulaC4H2Cl3N3
Molecular Weight198.44 g/mol
Exact Mass196.93
IUPAC Name6-(trichloromethyl)-1,2,4-triazine
SMILESClC(Cl)(Cl)c1cncnn1
InChIInChI=1S/C4H2Cl3N3/c5-4(6,7)3-1-8-2-9-10-3/h1-2H
InChIKeyDMVRKTDYPULNIA-UHFFFAOYSA-N
XLogP1.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1,2,4-triazine?
The IUPAC name of 6-(trichloromethyl)-1,2,4-triazine (CID 67584633) is 6-(trichloromethyl)-1,2,4-triazine.
What is the SMILES notation for 6-(trichloromethyl)-1,2,4-triazine?
The canonical SMILES for 6-(trichloromethyl)-1,2,4-triazine is ClC(Cl)(Cl)c1cncnn1.
What is the InChIKey of 6-(trichloromethyl)-1,2,4-triazine?
The InChIKey is DMVRKTDYPULNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl3N3/c5-4(6,7)3-1-8-2-9-10-3/h1-2H.
What are the key properties of 6-(trichloromethyl)-1,2,4-triazine?
6-(trichloromethyl)-1,2,4-triazine has a molecular weight of 198.44 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trichloromethyl)-1,2,4-triazine is sourced from PubChem (CID 67584633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).