[6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium

C8H13ClN3+ — CID 148849874

IUPAC[6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium
SMILESCC(C)(C)Cc1cnc([ClH+])nn1
InChIInChI=1S/C8H13ClN3/c1-8(2,3)4-6-5-10-7(9)12-11-6/h5,9H,4H2,1-3H3/q+1
InChIKeyOXFKVKZSLAZERD-UHFFFAOYSA-N
MW186.67 g/mol
LogP1.16
Rot. Bonds1

About [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium

[6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium (PubChem CID 148849874) has the molecular formula C8H13ClN3+ and a molecular weight of 186.67 g/mol. Its IUPAC name is [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium.

Molecular Properties

Compound Name[6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium
PubChem CID148849874
Molecular FormulaC8H13ClN3+
Molecular Weight186.67 g/mol
Exact Mass186.08
IUPAC Name[6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium
SMILESCC(C)(C)Cc1cnc([ClH+])nn1
InChIInChI=1S/C8H13ClN3/c1-8(2,3)4-6-5-10-7(9)12-11-6/h5,9H,4H2,1-3H3/q+1
InChIKeyOXFKVKZSLAZERD-UHFFFAOYSA-N
XLogP1.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.67
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium?
The IUPAC name of [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium (CID 148849874) is [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium.
What is the SMILES notation for [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium?
The canonical SMILES for [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium is CC(C)(C)Cc1cnc([ClH+])nn1.
What is the InChIKey of [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium?
The InChIKey is OXFKVKZSLAZERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN3/c1-8(2,3)4-6-5-10-7(9)12-11-6/h5,9H,4H2,1-3H3/q+1.
What are the key properties of [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium?
[6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium has a molecular weight of 186.67 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-dimethylpropyl)-1,2,4-triazin-3-yl]chloranium is sourced from PubChem (CID 148849874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).