(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H18N4O2S — CID 137237198

IUPAC(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(Oc3ccccc3)c2)C(=O)N1
InChIInChI=1S/C23H18N4O2S/c1-30-23-25-22(28)20-18-12-5-6-13-19(18)24-21(27(20)26-23)15-8-7-11-17(14-15)29-16-9-3-2-4-10-16/h2-14,21H,1H3,(H,25,26,28)/t21-/m1/s1
InChIKeyQZTLNDWVFDCVNT-OAQYLSRUSA-N
MW414.49 g/mol
LogP2.98
Rot. Bonds3

About (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237198) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237198
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(Oc3ccccc3)c2)C(=O)N1
InChIInChI=1S/C23H18N4O2S/c1-30-23-25-22(28)20-18-12-5-6-13-19(18)24-21(27(20)26-23)15-8-7-11-17(14-15)29-16-9-3-2-4-10-16/h2-14,21H,1H3,(H,25,26,28)/t21-/m1/s1
InChIKeyQZTLNDWVFDCVNT-OAQYLSRUSA-N
XLogP2.98
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237198) is (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=N[C@H]2c2cccc(Oc3ccccc3)c2)C(=O)N1.
What is the InChIKey of (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QZTLNDWVFDCVNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-30-23-25-22(28)20-18-12-5-6-13-19(18)24-21(27(20)26-23)15-8-7-11-17(14-15)29-16-9-3-2-4-10-16/h2-14,21H,1H3,(H,25,26,28)/t21-/m1/s1.
What are the key properties of (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 414.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-methylsulfanyl-6-(3-phenoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).