2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine

C9H12Cl3N5 — CID 20782152

IUPAC2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine
SMILESCc1nc(N2CCNCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H12Cl3N5/c1-6-14-7(9(10,11)12)16-8(15-6)17-4-2-13-3-5-17/h13H,2-5H2,1H3
InChIKeySVPDNXYGSLVMPY-UHFFFAOYSA-N
MW296.59 g/mol
LogP1.42
Rot. Bonds1

About 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine

2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine (PubChem CID 20782152) has the molecular formula C9H12Cl3N5 and a molecular weight of 296.59 g/mol. Its IUPAC name is 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine
PubChem CID20782152
Molecular FormulaC9H12Cl3N5
Molecular Weight296.59 g/mol
Exact Mass295.02
IUPAC Name2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine
SMILESCc1nc(N2CCNCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H12Cl3N5/c1-6-14-7(9(10,11)12)16-8(15-6)17-4-2-13-3-5-17/h13H,2-5H2,1H3
InChIKeySVPDNXYGSLVMPY-UHFFFAOYSA-N
XLogP1.42
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.59
LogP ≤ 51.42
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 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine (CID 20782152) is 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine is Cc1nc(N2CCNCC2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine?
The InChIKey is SVPDNXYGSLVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3N5/c1-6-14-7(9(10,11)12)16-8(15-6)17-4-2-13-3-5-17/h13H,2-5H2,1H3.
What are the key properties of 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine?
2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine has a molecular weight of 296.59 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-piperazin-1-yl-6-(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 20782152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).