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

C26H24N4O2S — CID 137237232

IUPAC(6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1C
InChIInChI=1S/C26H24N4O2S/c1-3-32-22-14-13-19(15-17(22)2)24-27-21-12-8-7-11-20(21)23-25(31)28-26(29-30(23)24)33-16-18-9-5-4-6-10-18/h4-15,24H,3,16H2,1-2H3,(H,28,29,31)/t24-/m1/s1
InChIKeyXLIJMUSVJNZPCJ-XMMPIXPASA-N
MW456.57 g/mol
LogP3.47
Rot. Bonds5

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

(6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237232) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237232
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1C
InChIInChI=1S/C26H24N4O2S/c1-3-32-22-14-13-19(15-17(22)2)24-27-21-12-8-7-11-20(21)23-25(31)28-26(29-30(23)24)33-16-18-9-5-4-6-10-18/h4-15,24H,3,16H2,1-2H3,(H,28,29,31)/t24-/m1/s1
InChIKeyXLIJMUSVJNZPCJ-XMMPIXPASA-N
XLogP3.47
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237232) is (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1C.
What is the InChIKey of (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XLIJMUSVJNZPCJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-3-32-22-14-13-19(15-17(22)2)24-27-21-12-8-7-11-20(21)23-25(31)28-26(29-30(23)24)33-16-18-9-5-4-6-10-18/h4-15,24H,3,16H2,1-2H3,(H,28,29,31)/t24-/m1/s1.
What are the key properties of (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 456.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).