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

C18H19BrN4OS — CID 136938853

IUPAC10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C18H19BrN4OS/c1-10-3-5-11(6-4-10)16-20-14-8-7-12(19)9-13(14)15-17(24)21-18(25-2)22-23(15)16/h3,7-9,11,16H,4-6H2,1-2H3,(H,21,22,24)
InChIKeyFSACYBXJEXPMIF-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.33
Rot. Bonds1

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

10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938853) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938853
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C18H19BrN4OS/c1-10-3-5-11(6-4-10)16-20-14-8-7-12(19)9-13(14)15-17(24)21-18(25-2)22-23(15)16/h3,7-9,11,16H,4-6H2,1-2H3,(H,21,22,24)
InChIKeyFSACYBXJEXPMIF-UHFFFAOYSA-N
XLogP2.33
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938853) is 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3cc(Br)ccc3=NC2C2CC=C(C)CC2)C(=O)N1.
What is the InChIKey of 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FSACYBXJEXPMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4OS/c1-10-3-5-11(6-4-10)16-20-14-8-7-12(19)9-13(14)15-17(24)21-18(25-2)22-23(15)16/h3,7-9,11,16H,4-6H2,1-2H3,(H,21,22,24).
What are the key properties of 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 419.35 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).