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

C13H26N4O — CID 7244937

IUPAC(5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one
SMILESCC[C@H](C)N1C=NN(CN(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/t11-,12-/m0/s1
InChIKeyFCXNSSFUFZLSIS-RYUDHWBXSA-N
MW254.38 g/mol
LogP1.56
Rot. Bonds6

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

(5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one (PubChem CID 7244937) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one
PubChem CID7244937
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name(5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one
SMILESCC[C@H](C)N1C=NN(CN(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/t11-,12-/m0/s1
InChIKeyFCXNSSFUFZLSIS-RYUDHWBXSA-N
XLogP1.56
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one?
The IUPAC name of (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one (CID 7244937) is (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one.
What is the SMILES notation for (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one?
The canonical SMILES for (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one is CC[C@H](C)N1C=NN(CN(CC)CC)C(=O)[C@@H]1C.
What is the InChIKey of (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one?
The InChIKey is FCXNSSFUFZLSIS-RYUDHWBXSA-N. 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/t11-,12-/m0/s1.
What are the key properties of (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one?
(5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one has a molecular weight of 254.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(2S)-butan-2-yl]-1-(diethylaminomethyl)-5-methyl-5H-1,2,4-triazin-6-one is sourced from PubChem (CID 7244937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).