6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C17H13BrN4OS — CID 136939081

IUPAC6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C17H13BrN4OS/c1-24-17-20-16(23)14-12-4-2-3-5-13(12)19-15(22(14)21-17)10-6-8-11(18)9-7-10/h2-9,15H,1H3,(H,20,21,23)
InChIKeyFRMNIWPFGCZCOH-UHFFFAOYSA-N
MW401.29 g/mol
LogP1.96
Rot. Bonds1

About 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939081) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939081
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C17H13BrN4OS/c1-24-17-20-16(23)14-12-4-2-3-5-13(12)19-15(22(14)21-17)10-6-8-11(18)9-7-10/h2-9,15H,1H3,(H,20,21,23)
InChIKeyFRMNIWPFGCZCOH-UHFFFAOYSA-N
XLogP1.96
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939081) is 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FRMNIWPFGCZCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c1-24-17-20-16(23)14-12-4-2-3-5-13(12)19-15(22(14)21-17)10-6-8-11(18)9-7-10/h2-9,15H,1H3,(H,20,21,23).
What are the key properties of 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 401.29 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).