1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium

C7H12N3S+ — CID 6415046

IUPAC1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium
SMILESCSc1nc(C)c(C)[n+](C)n1
InChIInChI=1S/C7H12N3S/c1-5-6(2)10(3)9-7(8-5)11-4/h1-4H3/q+1
InChIKeyKKYMYLGOGZXWGY-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.64
Rot. Bonds1

About 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium

1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium (PubChem CID 6415046) has the molecular formula C7H12N3S+ and a molecular weight of 170.26 g/mol. Its IUPAC name is 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium.

Molecular Properties

Compound Name1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium
PubChem CID6415046
Molecular FormulaC7H12N3S+
Molecular Weight170.26 g/mol
Exact Mass170.07
IUPAC Name1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium
SMILESCSc1nc(C)c(C)[n+](C)n1
InChIInChI=1S/C7H12N3S/c1-5-6(2)10(3)9-7(8-5)11-4/h1-4H3/q+1
InChIKeyKKYMYLGOGZXWGY-UHFFFAOYSA-N
XLogP0.64
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium?
The IUPAC name of 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium (CID 6415046) is 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium.
What is the SMILES notation for 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium?
The canonical SMILES for 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium is CSc1nc(C)c(C)[n+](C)n1.
What is the InChIKey of 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium?
The InChIKey is KKYMYLGOGZXWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3S/c1-5-6(2)10(3)9-7(8-5)11-4/h1-4H3/q+1.
What are the key properties of 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium?
1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium has a molecular weight of 170.26 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trimethyl-3-methylsulfanyl-1,2,4-triazin-1-ium is sourced from PubChem (CID 6415046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).