3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine

C11H17ClN4 — CID 114787772

IUPAC3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(N2CCC(CCl)CC2)nc1C
InChIInChI=1S/C11H17ClN4/c1-8-9(2)14-15-11(13-8)16-5-3-10(7-12)4-6-16/h10H,3-7H2,1-2H3
InChIKeyCLISLVWHWRYZCK-UHFFFAOYSA-N
MW240.74 g/mol
LogP1.94
Rot. Bonds2

About 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine

3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine (PubChem CID 114787772) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine
PubChem CID114787772
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Name3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(N2CCC(CCl)CC2)nc1C
InChIInChI=1S/C11H17ClN4/c1-8-9(2)14-15-11(13-8)16-5-3-10(7-12)4-6-16/h10H,3-7H2,1-2H3
InChIKeyCLISLVWHWRYZCK-UHFFFAOYSA-N
XLogP1.94
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The IUPAC name of 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine (CID 114787772) is 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine.
What is the SMILES notation for 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The canonical SMILES for 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine is Cc1nnc(N2CCC(CCl)CC2)nc1C.
What is the InChIKey of 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The InChIKey is CLISLVWHWRYZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4/c1-8-9(2)14-15-11(13-8)16-5-3-10(7-12)4-6-16/h10H,3-7H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine has a molecular weight of 240.74 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)piperidin-1-yl]-5,6-dimethyl-1,2,4-triazine is sourced from PubChem (CID 114787772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).