6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C13H13N4OS+ — CID 137220212

IUPAC6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCc1nc2ccccc2c2c(=O)[nH]c(SC)n[n+]12
InChIInChI=1S/C13H12N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18)15-13(19-2)16-17(10)11/h4-7H,3H2,1-2H3/p+1
InChIKeyZBMLGPVYTRZZQC-UHFFFAOYSA-O
MW273.34 g/mol
LogP1.34
Rot. Bonds2

About 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137220212) has the molecular formula C13H13N4OS+ and a molecular weight of 273.34 g/mol. Its IUPAC name is 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137220212
Molecular FormulaC13H13N4OS+
Molecular Weight273.34 g/mol
Exact Mass273.08
IUPAC Name6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCc1nc2ccccc2c2c(=O)[nH]c(SC)n[n+]12
InChIInChI=1S/C13H12N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18)15-13(19-2)16-17(10)11/h4-7H,3H2,1-2H3/p+1
InChIKeyZBMLGPVYTRZZQC-UHFFFAOYSA-O
XLogP1.34
TPSA62.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137220212) is 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCc1nc2ccccc2c2c(=O)[nH]c(SC)n[n+]12.
What is the InChIKey of 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is ZBMLGPVYTRZZQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N4OS/c1-3-10-14-9-7-5-4-6-8(9)11-12(18)15-13(19-2)16-17(10)11/h4-7H,3H2,1-2H3/p+1.
What are the key properties of 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 273.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137220212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).