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

C21H20N4OS — CID 137235654

IUPAC(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(C)ccc2C)C(=O)N1
InChIInChI=1S/C21H20N4OS/c1-4-11-27-21-23-20(26)18-15-7-5-6-8-17(15)22-19(25(18)24-21)16-12-13(2)9-10-14(16)3/h4-10,12,19H,1,11H2,2-3H3,(H,23,24,26)/t19-/m1/s1
InChIKeyKAMLAVDLJZKYBK-LJQANCHMSA-N
MW376.49 g/mol
LogP2.37
Rot. Bonds3

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

(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235654) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235654
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(C)ccc2C)C(=O)N1
InChIInChI=1S/C21H20N4OS/c1-4-11-27-21-23-20(26)18-15-7-5-6-8-17(15)22-19(25(18)24-21)16-12-13(2)9-10-14(16)3/h4-10,12,19H,1,11H2,2-3H3,(H,23,24,26)/t19-/m1/s1
InChIKeyKAMLAVDLJZKYBK-LJQANCHMSA-N
XLogP2.37
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235654) is (6R)-6-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(2,5-dimethylphenyl)-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]2c2cc(C)ccc2C)C(=O)N1.
What is the InChIKey of (6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KAMLAVDLJZKYBK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-4-11-27-21-23-20(26)18-15-7-5-6-8-17(15)22-19(25(18)24-21)16-12-13(2)9-10-14(16)3/h4-10,12,19H,1,11H2,2-3H3,(H,23,24,26)/t19-/m1/s1.
What are the key properties of (6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 376.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).