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

C23H30N4OS — CID 136938870

IUPAC3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C23H30N4OS/c1-3-4-5-8-15-29-23-25-22(28)20-18-9-6-7-10-19(18)24-21(27(20)26-23)17-13-11-16(2)12-14-17/h6-7,9-11,17,21H,3-5,8,12-15H2,1-2H3,(H,25,26,28)
InChIKeyPTRZFOXZUZBOGZ-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.52
Rot. Bonds6

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

3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938870) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938870
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C23H30N4OS/c1-3-4-5-8-15-29-23-25-22(28)20-18-9-6-7-10-19(18)24-21(27(20)26-23)17-13-11-16(2)12-14-17/h6-7,9-11,17,21H,3-5,8,12-15H2,1-2H3,(H,25,26,28)
InChIKeyPTRZFOXZUZBOGZ-UHFFFAOYSA-N
XLogP3.52
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938870) is 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PTRZFOXZUZBOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-3-4-5-8-15-29-23-25-22(28)20-18-9-6-7-10-19(18)24-21(27(20)26-23)17-13-11-16(2)12-14-17/h6-7,9-11,17,21H,3-5,8,12-15H2,1-2H3,(H,25,26,28).
What are the key properties of 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 410.59 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).