6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C24H32N4OS — CID 136938871

IUPAC6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2C)C(=O)N1
InChIInChI=1S/C24H32N4OS/c1-4-5-6-9-14-30-24-26-23(29)21-19-10-7-8-11-20(19)25-22(28(21)27-24)18-13-12-16(2)15-17(18)3/h7-8,10-12,17-18,22H,4-6,9,13-15H2,1-3H3,(H,26,27,29)
InChIKeyBTFMGSOQUKHFIF-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.76
Rot. Bonds6

About 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938871) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938871
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2C)C(=O)N1
InChIInChI=1S/C24H32N4OS/c1-4-5-6-9-14-30-24-26-23(29)21-19-10-7-8-11-20(19)25-22(28(21)27-24)18-13-12-16(2)15-17(18)3/h7-8,10-12,17-18,22H,4-6,9,13-15H2,1-3H3,(H,26,27,29)
InChIKeyBTFMGSOQUKHFIF-UHFFFAOYSA-N
XLogP3.76
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938871) is 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2C)C(=O)N1.
What is the InChIKey of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BTFMGSOQUKHFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-4-5-6-9-14-30-24-26-23(29)21-19-10-7-8-11-20(19)25-22(28(21)27-24)18-13-12-16(2)15-17(18)3/h7-8,10-12,17-18,22H,4-6,9,13-15H2,1-3H3,(H,26,27,29).
What are the key properties of 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 424.61 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).