2,4-dichloro-1-methyl-1,3,5-triazinane

C4H9Cl2N3 — CID 170126067

IUPAC2,4-dichloro-1-methyl-1,3,5-triazinane
SMILESCN1CNC(Cl)NC1Cl
InChIInChI=1S/C4H9Cl2N3/c1-9-2-7-3(5)8-4(9)6/h3-4,7-8H,2H2,1H3
InChIKeyNTJLBZXBSXMWAJ-UHFFFAOYSA-N
MW170.04 g/mol
LogP0.11
Rot. Bonds

About 2,4-dichloro-1-methyl-1,3,5-triazinane

2,4-dichloro-1-methyl-1,3,5-triazinane (PubChem CID 170126067) has the molecular formula C4H9Cl2N3 and a molecular weight of 170.04 g/mol. Its IUPAC name is 2,4-dichloro-1-methyl-1,3,5-triazinane.

Molecular Properties

Compound Name2,4-dichloro-1-methyl-1,3,5-triazinane
PubChem CID170126067
Molecular FormulaC4H9Cl2N3
Molecular Weight170.04 g/mol
Exact Mass169.02
IUPAC Name2,4-dichloro-1-methyl-1,3,5-triazinane
SMILESCN1CNC(Cl)NC1Cl
InChIInChI=1S/C4H9Cl2N3/c1-9-2-7-3(5)8-4(9)6/h3-4,7-8H,2H2,1H3
InChIKeyNTJLBZXBSXMWAJ-UHFFFAOYSA-N
XLogP0.11
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.04
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,4-dichloro-1-methyl-1,3,5-triazinane?
The IUPAC name of 2,4-dichloro-1-methyl-1,3,5-triazinane (CID 170126067) is 2,4-dichloro-1-methyl-1,3,5-triazinane.
What is the SMILES notation for 2,4-dichloro-1-methyl-1,3,5-triazinane?
The canonical SMILES for 2,4-dichloro-1-methyl-1,3,5-triazinane is CN1CNC(Cl)NC1Cl.
What is the InChIKey of 2,4-dichloro-1-methyl-1,3,5-triazinane?
The InChIKey is NTJLBZXBSXMWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2N3/c1-9-2-7-3(5)8-4(9)6/h3-4,7-8H,2H2,1H3.
What are the key properties of 2,4-dichloro-1-methyl-1,3,5-triazinane?
2,4-dichloro-1-methyl-1,3,5-triazinane has a molecular weight of 170.04 g/mol, XLogP of 0.11, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-methyl-1,3,5-triazinane is sourced from PubChem (CID 170126067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).