10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H22BrN5OS — CID 136940087

IUPAC10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccccn2)C(=O)N1
InChIInChI=1S/C21H22BrN5OS/c1-2-3-4-7-12-29-21-25-20(28)18-15-13-14(22)9-10-16(15)24-19(27(18)26-21)17-8-5-6-11-23-17/h5-6,8-11,13,19H,2-4,7,12H2,1H3,(H,25,26,28)
InChIKeyDOSUDJFYPXOEIA-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.30
Rot. Bonds6

About 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940087) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940087
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccccn2)C(=O)N1
InChIInChI=1S/C21H22BrN5OS/c1-2-3-4-7-12-29-21-25-20(28)18-15-13-14(22)9-10-16(15)24-19(27(18)26-21)17-8-5-6-11-23-17/h5-6,8-11,13,19H,2-4,7,12H2,1H3,(H,25,26,28)
InChIKeyDOSUDJFYPXOEIA-UHFFFAOYSA-N
XLogP3.30
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940087) is 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccccn2)C(=O)N1.
What is the InChIKey of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DOSUDJFYPXOEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-2-3-4-7-12-29-21-25-20(28)18-15-13-14(22)9-10-16(15)24-19(27(18)26-21)17-8-5-6-11-23-17/h5-6,8-11,13,19H,2-4,7,12H2,1H3,(H,25,26,28).
What are the key properties of 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 472.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-hexylsulfanyl-6-pyridin-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).