(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C17H13N5O4S — CID 137237410

IUPAC(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C17H13N5O4S/c1-2-9-27-17-19-16(23)14-10-5-3-4-6-11(10)18-15(21(14)20-17)12-7-8-13(26-12)22(24)25/h2-8,15H,1,9H2,(H,19,20,23)/t15-/m1/s1
InChIKeyVJCMAAGCFOVCQS-OAHLLOKOSA-N
MW383.39 g/mol
LogP1.25
Rot. Bonds4

About (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237410) has the molecular formula C17H13N5O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237410
Molecular FormulaC17H13N5O4S
Molecular Weight383.39 g/mol
Exact Mass383.07
IUPAC Name(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C17H13N5O4S/c1-2-9-27-17-19-16(23)14-10-5-3-4-6-11(10)18-15(21(14)20-17)12-7-8-13(26-12)22(24)25/h2-8,15H,1,9H2,(H,19,20,23)/t15-/m1/s1
InChIKeyVJCMAAGCFOVCQS-OAHLLOKOSA-N
XLogP1.25
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237410) is (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc([N+](=O)[O-])o2)C(=O)N1.
What is the InChIKey of (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VJCMAAGCFOVCQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13N5O4S/c1-2-9-27-17-19-16(23)14-10-5-3-4-6-11(10)18-15(21(14)20-17)12-7-8-13(26-12)22(24)25/h2-8,15H,1,9H2,(H,19,20,23)/t15-/m1/s1.
What are the key properties of (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 383.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).