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

C25H22N4O2S — CID 137236657

IUPAC(6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccccc1[C@@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(C)cc3)=NN21
InChIInChI=1S/C25H22N4O2S/c1-16-11-13-17(14-12-16)15-32-25-27-24(30)22-18-7-3-5-9-20(18)26-23(29(22)28-25)19-8-4-6-10-21(19)31-2/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m1/s1
InChIKeySMVYWNDSHAHAQX-HSZRJFAPSA-N
MW442.54 g/mol
LogP3.08
Rot. Bonds4

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

(6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236657) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236657
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccccc1[C@@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(C)cc3)=NN21
InChIInChI=1S/C25H22N4O2S/c1-16-11-13-17(14-12-16)15-32-25-27-24(30)22-18-7-3-5-9-20(18)26-23(29(22)28-25)19-8-4-6-10-21(19)31-2/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m1/s1
InChIKeySMVYWNDSHAHAQX-HSZRJFAPSA-N
XLogP3.08
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236657) is (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccccc1[C@@H]1N=c2ccccc2=C2C(=O)NC(SCc3ccc(C)cc3)=NN21.
What is the InChIKey of (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SMVYWNDSHAHAQX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16-11-13-17(14-12-16)15-32-25-27-24(30)22-18-7-3-5-9-20(18)26-23(29(22)28-25)19-8-4-6-10-21(19)31-2/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m1/s1.
What are the key properties of (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 442.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).