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

C22H25N5OS — CID 136938874

IUPAC3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2cccc(C)n2)C(=O)N1
InChIInChI=1S/C22H25N5OS/c1-3-4-5-8-14-29-22-25-21(28)19-16-11-6-7-12-17(16)24-20(27(19)26-22)18-13-9-10-15(2)23-18/h6-7,9-13,20H,3-5,8,14H2,1-2H3,(H,25,26,28)
InChIKeyLUVGWGRQOSKHBC-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.85
Rot. Bonds6

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

3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938874) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938874
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2cccc(C)n2)C(=O)N1
InChIInChI=1S/C22H25N5OS/c1-3-4-5-8-14-29-22-25-21(28)19-16-11-6-7-12-17(16)24-20(27(19)26-22)18-13-9-10-15(2)23-18/h6-7,9-13,20H,3-5,8,14H2,1-2H3,(H,25,26,28)
InChIKeyLUVGWGRQOSKHBC-UHFFFAOYSA-N
XLogP2.85
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938874) is 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2c2cccc(C)n2)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LUVGWGRQOSKHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-3-4-5-8-14-29-22-25-21(28)19-16-11-6-7-12-17(16)24-20(27(19)26-22)18-13-9-10-15(2)23-18/h6-7,9-13,20H,3-5,8,14H2,1-2H3,(H,25,26,28).
What are the key properties of 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 407.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-(6-methyl-2-pyridinyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).