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

C19H19BrN4O2S — CID 137236345

IUPAC(6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccco2)C(=O)N1
InChIInChI=1S/C19H19BrN4O2S/c1-2-3-4-10-27-19-22-18(25)16-13-11-12(20)7-8-14(13)21-17(24(16)23-19)15-6-5-9-26-15/h5-9,11,17H,2-4,10H2,1H3,(H,22,23,25)/t17-/m1/s1
InChIKeyHZVMWPDDOBBMLW-QGZVFWFLSA-N
MW447.36 g/mol
LogP3.11
Rot. Bonds5

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

(6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236345) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236345
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name(6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccco2)C(=O)N1
InChIInChI=1S/C19H19BrN4O2S/c1-2-3-4-10-27-19-22-18(25)16-13-11-12(20)7-8-14(13)21-17(24(16)23-19)15-6-5-9-26-15/h5-9,11,17H,2-4,10H2,1H3,(H,22,23,25)/t17-/m1/s1
InChIKeyHZVMWPDDOBBMLW-QGZVFWFLSA-N
XLogP3.11
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.11
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 (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236345) is (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccco2)C(=O)N1.
What is the InChIKey of (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HZVMWPDDOBBMLW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-2-3-4-10-27-19-22-18(25)16-13-11-12(20)7-8-14(13)21-17(24(16)23-19)15-6-5-9-26-15/h5-9,11,17H,2-4,10H2,1H3,(H,22,23,25)/t17-/m1/s1.
What are the key properties of (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 447.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-(furan-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).