6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H24ClFN4O3S — CID 136940105

IUPAC6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Cl)c1OCC
InChIInChI=1S/C27H24ClFN4O3S/c1-3-35-22-14-17(13-19(28)24(22)36-4-2)25-30-21-12-8-6-10-18(21)23-26(34)31-27(32-33(23)25)37-15-16-9-5-7-11-20(16)29/h5-14,25H,3-4,15H2,1-2H3,(H,31,32,34)
InChIKeyTVVICGPEDKYMPE-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.35
Rot. Bonds7

About 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940105) has the molecular formula C27H24ClFN4O3S and a molecular weight of 539.03 g/mol. Its IUPAC name is 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940105
Molecular FormulaC27H24ClFN4O3S
Molecular Weight539.03 g/mol
Exact Mass538.12
IUPAC Name6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Cl)c1OCC
InChIInChI=1S/C27H24ClFN4O3S/c1-3-35-22-14-17(13-19(28)24(22)36-4-2)25-30-21-12-8-6-10-18(21)23-26(34)31-27(32-33(23)25)37-15-16-9-5-7-11-20(16)29/h5-14,25H,3-4,15H2,1-2H3,(H,31,32,34)
InChIKeyTVVICGPEDKYMPE-UHFFFAOYSA-N
XLogP4.35
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940105) is 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Cl)c1OCC.
What is the InChIKey of 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is TVVICGPEDKYMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3S/c1-3-35-22-14-17(13-19(28)24(22)36-4-2)25-30-21-12-8-6-10-18(21)23-26(34)31-27(32-33(23)25)37-15-16-9-5-7-11-20(16)29/h5-14,25H,3-4,15H2,1-2H3,(H,31,32,34).
What are the key properties of 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 539.03 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4,5-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).