(6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C31H22N4OS — CID 137235865

IUPAC(6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=N[C@H]2c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H22N4OS/c36-30-28-25-16-8-9-17-26(25)32-29(35(28)34-31(33-30)37-19-20-10-2-1-3-11-20)27-23-14-6-4-12-21(23)18-22-13-5-7-15-24(22)27/h1-18,29H,19H2,(H,33,34,36)/t29-/m1/s1
InChIKeyHTHALSRQPFVKMJ-GDLZYMKVSA-N
MW498.61 g/mol
LogP5.07
Rot. Bonds3

About (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235865) has the molecular formula C31H22N4OS and a molecular weight of 498.61 g/mol. Its IUPAC name is (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235865
Molecular FormulaC31H22N4OS
Molecular Weight498.61 g/mol
Exact Mass498.15
IUPAC Name(6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=N[C@H]2c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H22N4OS/c36-30-28-25-16-8-9-17-26(25)32-29(35(28)34-31(33-30)37-19-20-10-2-1-3-11-20)27-23-14-6-4-12-21(23)18-22-13-5-7-15-24(22)27/h1-18,29H,19H2,(H,33,34,36)/t29-/m1/s1
InChIKeyHTHALSRQPFVKMJ-GDLZYMKVSA-N
XLogP5.07
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235865) is (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=N[C@H]2c1c2ccccc2cc2ccccc12.
What is the InChIKey of (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HTHALSRQPFVKMJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H22N4OS/c36-30-28-25-16-8-9-17-26(25)32-29(35(28)34-31(33-30)37-19-20-10-2-1-3-11-20)27-23-14-6-4-12-21(23)18-22-13-5-7-15-24(22)27/h1-18,29H,19H2,(H,33,34,36)/t29-/m1/s1.
What are the key properties of (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 498.61 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-anthracen-9-yl-3-benzylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).