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

C26H24N4O2S — CID 136940702

IUPAC6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)c1
InChIInChI=1S/C26H24N4O2S/c1-3-32-20-8-6-7-19(15-20)24-27-22-10-5-4-9-21(22)23-25(31)28-26(29-30(23)24)33-16-18-13-11-17(2)12-14-18/h4-15,24H,3,16H2,1-2H3,(H,28,29,31)
InChIKeyKWQRRKSAEGSZQQ-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.47
Rot. Bonds5

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

6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940702) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940702
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)c1
InChIInChI=1S/C26H24N4O2S/c1-3-32-20-8-6-7-19(15-20)24-27-22-10-5-4-9-21(22)23-25(31)28-26(29-30(23)24)33-16-18-13-11-17(2)12-14-18/h4-15,24H,3,16H2,1-2H3,(H,28,29,31)
InChIKeyKWQRRKSAEGSZQQ-UHFFFAOYSA-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

Analyze 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940702) is 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(C)cc4)=NN32)c1.
What is the InChIKey of 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KWQRRKSAEGSZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-3-32-20-8-6-7-19(15-20)24-27-22-10-5-4-9-21(22)23-25(31)28-26(29-30(23)24)33-16-18-13-11-17(2)12-14-18/h4-15,24H,3,16H2,1-2H3,(H,28,29,31).
What are the key properties of 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-ethoxyphenyl)-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 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).