3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine

C9H12Cl2N4 — CID 81037211

IUPAC3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine
SMILESCC1(C)CCCN1c1nc(Cl)nnc1Cl
InChIInChI=1S/C9H12Cl2N4/c1-9(2)4-3-5-15(9)7-6(10)13-14-8(11)12-7/h3-5H2,1-2H3
InChIKeyQLEJJQUPZVYTIQ-UHFFFAOYSA-N
MW247.13 g/mol
LogP2.56
Rot. Bonds1

About 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine

3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine (PubChem CID 81037211) has the molecular formula C9H12Cl2N4 and a molecular weight of 247.13 g/mol. Its IUPAC name is 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine
PubChem CID81037211
Molecular FormulaC9H12Cl2N4
Molecular Weight247.13 g/mol
Exact Mass246.04
IUPAC Name3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine
SMILESCC1(C)CCCN1c1nc(Cl)nnc1Cl
InChIInChI=1S/C9H12Cl2N4/c1-9(2)4-3-5-15(9)7-6(10)13-14-8(11)12-7/h3-5H2,1-2H3
InChIKeyQLEJJQUPZVYTIQ-UHFFFAOYSA-N
XLogP2.56
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine (CID 81037211) is 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine is CC1(C)CCCN1c1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine?
The InChIKey is QLEJJQUPZVYTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N4/c1-9(2)4-3-5-15(9)7-6(10)13-14-8(11)12-7/h3-5H2,1-2H3.
What are the key properties of 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine?
3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine has a molecular weight of 247.13 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(2,2-dimethylpyrrolidin-1-yl)-1,2,4-triazine is sourced from PubChem (CID 81037211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).