3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H21FN4O2S — CID 136940492

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(/C=C/C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1
InChIInChI=1S/C26H21FN4O2S/c1-33-19-13-10-17(11-14-19)12-15-23-28-22-9-5-3-7-20(22)24-25(32)29-26(30-31(23)24)34-16-18-6-2-4-8-21(18)27/h2-15,23H,16H2,1H3,(H,29,30,32)/b15-12+
InChIKeyPXAUYQMKBKTJOL-NTCAYCPXSA-N
MW472.55 g/mol
LogP3.25
Rot. Bonds5

About 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940492) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940492
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(/C=C/C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1
InChIInChI=1S/C26H21FN4O2S/c1-33-19-13-10-17(11-14-19)12-15-23-28-22-9-5-3-7-20(22)24-25(32)29-26(30-31(23)24)34-16-18-6-2-4-8-21(18)27/h2-15,23H,16H2,1H3,(H,29,30,32)/b15-12+
InChIKeyPXAUYQMKBKTJOL-NTCAYCPXSA-N
XLogP3.25
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940492) is 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(/C=C/C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PXAUYQMKBKTJOL-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-33-19-13-10-17(11-14-19)12-15-23-28-22-9-5-3-7-20(22)24-25(32)29-26(30-31(23)24)34-16-18-6-2-4-8-21(18)27/h2-15,23H,16H2,1H3,(H,29,30,32)/b15-12+.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 472.55 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).