[(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium

C13H27N4O+ — CID 7244936

IUPAC[(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium
SMILESCC[C@H](C)N1C=NN(C[NH+](CC)CC)C(=O)[C@@H]1C
InChIInChI=1S/C13H26N4O/c1-6-11(4)16-9-14-17(13(18)12(16)5)10-15(7-2)8-3/h9,11-12H,6-8,10H2,1-5H3/p+1/t11-,12-/m0/s1
InChIKeyFCXNSSFUFZLSIS-RYUDHWBXSA-O
MW255.39 g/mol
LogP0.14
Rot. Bonds6

About [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium

[(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium (PubChem CID 7244936) has the molecular formula C13H27N4O+ and a molecular weight of 255.39 g/mol. Its IUPAC name is [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium
PubChem CID7244936
Molecular FormulaC13H27N4O+
Molecular Weight255.39 g/mol
Exact Mass255.22
IUPAC Name[(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium
SMILESCC[C@H](C)N1C=NN(C[NH+](CC)CC)C(=O)[C@@H]1C
InChIInChI=1S/C13H26N4O/c1-6-11(4)16-9-14-17(13(18)12(16)5)10-15(7-2)8-3/h9,11-12H,6-8,10H2,1-5H3/p+1/t11-,12-/m0/s1
InChIKeyFCXNSSFUFZLSIS-RYUDHWBXSA-O
XLogP0.14
TPSA40.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium?
The IUPAC name of [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium (CID 7244936) is [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium.
What is the SMILES notation for [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium?
The canonical SMILES for [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium is CC[C@H](C)N1C=NN(C[NH+](CC)CC)C(=O)[C@@H]1C.
What is the InChIKey of [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium?
The InChIKey is FCXNSSFUFZLSIS-RYUDHWBXSA-O. The full InChI is InChI=1S/C13H26N4O/c1-6-11(4)16-9-14-17(13(18)12(16)5)10-15(7-2)8-3/h9,11-12H,6-8,10H2,1-5H3/p+1/t11-,12-/m0/s1.
What are the key properties of [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium?
[(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium has a molecular weight of 255.39 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-[(2S)-butan-2-yl]-5-methyl-6-oxo-5H-1,2,4-triazin-1-yl]methyl-diethylazanium is sourced from PubChem (CID 7244936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).