10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H21BrN4O2S — CID 136939859

IUPAC10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(C)o2)C(=O)N1
InChIInChI=1S/C20H21BrN4O2S/c1-3-4-5-10-28-20-23-19(26)17-14-11-13(21)7-8-15(14)22-18(25(17)24-20)16-9-6-12(2)27-16/h6-9,11,18H,3-5,10H2,1-2H3,(H,23,24,26)
InChIKeyDYAPTZDPZNUZES-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.42
Rot. Bonds5

About 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939859) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939859
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(C)o2)C(=O)N1
InChIInChI=1S/C20H21BrN4O2S/c1-3-4-5-10-28-20-23-19(26)17-14-11-13(21)7-8-15(14)22-18(25(17)24-20)16-9-6-12(2)27-16/h6-9,11,18H,3-5,10H2,1-2H3,(H,23,24,26)
InChIKeyDYAPTZDPZNUZES-UHFFFAOYSA-N
XLogP3.42
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.42
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-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939859) is 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(C)o2)C(=O)N1.
What is the InChIKey of 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DYAPTZDPZNUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-3-4-5-10-28-20-23-19(26)17-14-11-13(21)7-8-15(14)22-18(25(17)24-20)16-9-6-12(2)27-16/h6-9,11,18H,3-5,10H2,1-2H3,(H,23,24,26).
What are the key properties of 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 461.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(5-methylfuran-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).