3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C17H22N4OS — CID 136938873

IUPAC3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2C)C(=O)N1
InChIInChI=1S/C17H22N4OS/c1-3-4-5-8-11-23-17-19-16(22)15-13-9-6-7-10-14(13)18-12(2)21(15)20-17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20,22)
InChIKeyNFSSRKRZRDWTGE-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.79
Rot. Bonds5

About 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938873) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938873
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2C)C(=O)N1
InChIInChI=1S/C17H22N4OS/c1-3-4-5-8-11-23-17-19-16(22)15-13-9-6-7-10-14(13)18-12(2)21(15)20-17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20,22)
InChIKeyNFSSRKRZRDWTGE-UHFFFAOYSA-N
XLogP1.79
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938873) is 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2C)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is NFSSRKRZRDWTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-4-5-8-11-23-17-19-16(22)15-13-9-6-7-10-14(13)18-12(2)21(15)20-17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,20,22).
What are the key properties of 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 330.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).