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

C25H20ClFN4O3S — CID 136939289

IUPAC6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(Cl)c(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OC
InChIInChI=1S/C25H20ClFN4O3S/c1-33-20-11-16(17(26)12-21(20)34-2)23-28-19-10-6-4-8-15(19)22-24(32)29-25(30-31(22)23)35-13-14-7-3-5-9-18(14)27/h3-12,23H,13H2,1-2H3,(H,29,30,32)
InChIKeyKWYGKPZFXPSGSS-UHFFFAOYSA-N
MW510.98 g/mol
LogP3.57
Rot. Bonds5

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

6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939289) has the molecular formula C25H20ClFN4O3S and a molecular weight of 510.98 g/mol. Its IUPAC name is 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939289
Molecular FormulaC25H20ClFN4O3S
Molecular Weight510.98 g/mol
Exact Mass510.09
IUPAC Name6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(Cl)c(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OC
InChIInChI=1S/C25H20ClFN4O3S/c1-33-20-11-16(17(26)12-21(20)34-2)23-28-19-10-6-4-8-15(19)22-24(32)29-25(30-31(22)23)35-13-14-7-3-5-9-18(14)27/h3-12,23H,13H2,1-2H3,(H,29,30,32)
InChIKeyKWYGKPZFXPSGSS-UHFFFAOYSA-N
XLogP3.57
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939289) is 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(Cl)c(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OC.
What is the InChIKey of 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KWYGKPZFXPSGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O3S/c1-33-20-11-16(17(26)12-21(20)34-2)23-28-19-10-6-4-8-15(19)22-24(32)29-25(30-31(22)23)35-13-14-7-3-5-9-18(14)27/h3-12,23H,13H2,1-2H3,(H,29,30,32).
What are the key properties of 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 510.98 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).