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

C21H24N4O2S — CID 137236794

IUPAC(6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccco2)C(=O)N1
InChIInChI=1S/C21H24N4O2S/c1-2-3-4-5-8-14-28-21-23-20(26)18-15-10-6-7-11-16(15)22-19(25(18)24-21)17-12-9-13-27-17/h6-7,9-13,19H,2-5,8,14H2,1H3,(H,23,24,26)/t19-/m1/s1
InChIKeyGWLIZRJTLZAKIL-LJQANCHMSA-N
MW396.52 g/mol
LogP3.13
Rot. Bonds7

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

(6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236794) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236794
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccco2)C(=O)N1
InChIInChI=1S/C21H24N4O2S/c1-2-3-4-5-8-14-28-21-23-20(26)18-15-10-6-7-11-16(15)22-19(25(18)24-21)17-12-9-13-27-17/h6-7,9-13,19H,2-5,8,14H2,1H3,(H,23,24,26)/t19-/m1/s1
InChIKeyGWLIZRJTLZAKIL-LJQANCHMSA-N
XLogP3.13
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.13
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)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236794) is (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccco2)C(=O)N1.
What is the InChIKey of (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GWLIZRJTLZAKIL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-3-4-5-8-14-28-21-23-20(26)18-15-10-6-7-11-16(15)22-19(25(18)24-21)17-12-9-13-27-17/h6-7,9-13,19H,2-5,8,14H2,1H3,(H,23,24,26)/t19-/m1/s1.
What are the key properties of (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 396.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).