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

C26H24N4O2S — CID 137236235

IUPAC(6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)cc1C
InChIInChI=1S/C26H24N4O2S/c1-16-8-10-18(11-9-16)15-33-26-28-25(31)23-20-6-4-5-7-21(20)27-24(30(23)29-26)19-12-13-22(32-3)17(2)14-19/h4-14,24H,15H2,1-3H3,(H,28,29,31)/t24-/m1/s1
InChIKeyDEXOBKFNSDYTFY-XMMPIXPASA-N
MW456.57 g/mol
LogP3.39
Rot. Bonds4

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

(6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236235) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236235
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)cc1C
InChIInChI=1S/C26H24N4O2S/c1-16-8-10-18(11-9-16)15-33-26-28-25(31)23-20-6-4-5-7-21(20)27-24(30(23)29-26)19-12-13-22(32-3)17(2)14-19/h4-14,24H,15H2,1-3H3,(H,28,29,31)/t24-/m1/s1
InChIKeyDEXOBKFNSDYTFY-XMMPIXPASA-N
XLogP3.39
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236235) is (6R)-6-(4-methoxy-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)cc1C.
What is the InChIKey of (6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DEXOBKFNSDYTFY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-16-8-10-18(11-9-16)15-33-26-28-25(31)23-20-6-4-5-7-21(20)27-24(30(23)29-26)19-12-13-22(32-3)17(2)14-19/h4-14,24H,15H2,1-3H3,(H,28,29,31)/t24-/m1/s1.
What are the key properties of (6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 456.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-methoxy-3-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).