6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one

C7H11N3OS — CID 135453711

IUPAC6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C7H11N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3-4H2,1-2H3,(H,8,10,11)
InChIKeyFDEFEFHFXLJEDB-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.98
Rot. Bonds3

About 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one

6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135453711) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135453711
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C7H11N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3-4H2,1-2H3,(H,8,10,11)
InChIKeyFDEFEFHFXLJEDB-UHFFFAOYSA-N
XLogP0.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one (CID 135453711) is 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one is CCCSc1nnc(C)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is FDEFEFHFXLJEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3-4H2,1-2H3,(H,8,10,11).
What are the key properties of 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 185.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135453711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).