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

C22H27BrN4OS — CID 136939315

IUPAC10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC=C(C)CC2C)C(=O)N1
InChIInChI=1S/C22H27BrN4OS/c1-4-5-10-29-22-25-21(28)19-17-12-15(23)7-9-18(17)24-20(27(19)26-22)16-8-6-13(2)11-14(16)3/h6-7,9,12,14,16,20H,4-5,8,10-11H2,1-3H3,(H,25,26,28)
InChIKeySSFNEJQPJWTUFF-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.75
Rot. Bonds4

About 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939315) has the molecular formula C22H27BrN4OS and a molecular weight of 475.46 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939315
Molecular FormulaC22H27BrN4OS
Molecular Weight475.46 g/mol
Exact Mass474.11
IUPAC Name10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC=C(C)CC2C)C(=O)N1
InChIInChI=1S/C22H27BrN4OS/c1-4-5-10-29-22-25-21(28)19-17-12-15(23)7-9-18(17)24-20(27(19)26-22)16-8-6-13(2)11-14(16)3/h6-7,9,12,14,16,20H,4-5,8,10-11H2,1-3H3,(H,25,26,28)
InChIKeySSFNEJQPJWTUFF-UHFFFAOYSA-N
XLogP3.75
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.75
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 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939315) is 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC=C(C)CC2C)C(=O)N1.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SSFNEJQPJWTUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4OS/c1-4-5-10-29-22-25-21(28)19-17-12-15(23)7-9-18(17)24-20(27(19)26-22)16-8-6-13(2)11-14(16)3/h6-7,9,12,14,16,20H,4-5,8,10-11H2,1-3H3,(H,25,26,28).
What are the key properties of 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 475.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).