3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H24N4OS — CID 136938819

IUPAC3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1
InChIInChI=1S/C18H24N4OS/c1-4-5-6-9-12-24-17-19-16(23)15-13-10-7-8-11-14(13)20-18(2,3)22(15)21-17/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,19,21,23)
InChIKeyUWLBGDDEBLWKPP-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.18
Rot. Bonds5

About 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938819) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938819
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1
InChIInChI=1S/C18H24N4OS/c1-4-5-6-9-12-24-17-19-16(23)15-13-10-7-8-11-14(13)20-18(2,3)22(15)21-17/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,19,21,23)
InChIKeyUWLBGDDEBLWKPP-UHFFFAOYSA-N
XLogP2.18
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.18
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-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938819) is 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2(C)C)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is UWLBGDDEBLWKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-4-5-6-9-12-24-17-19-16(23)15-13-10-7-8-11-14(13)20-18(2,3)22(15)21-17/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,19,21,23).
What are the key properties of 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 344.48 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).