6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one

C15H17N3O2S — CID 135519963

IUPAC6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1C
InChIInChI=1S/C15H17N3O2S/c1-8-5-10(3)12(6-9(8)2)13(19)7-21-15-16-14(20)11(4)17-18-15/h5-6H,7H2,1-4H3,(H,16,18,20)
InChIKeyXPEPVRIOBZLYKY-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.37
Rot. Bonds4

About 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one

6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135519963) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135519963
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1C
InChIInChI=1S/C15H17N3O2S/c1-8-5-10(3)12(6-9(8)2)13(19)7-21-15-16-14(20)11(4)17-18-15/h5-6H,7H2,1-4H3,(H,16,18,20)
InChIKeyXPEPVRIOBZLYKY-UHFFFAOYSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one (CID 135519963) is 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one is Cc1cc(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1C.
What is the InChIKey of 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is XPEPVRIOBZLYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-8-5-10(3)12(6-9(8)2)13(19)7-21-15-16-14(20)11(4)17-18-15/h5-6H,7H2,1-4H3,(H,16,18,20).
What are the key properties of 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 303.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135519963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).