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

C25H21FN4O3S — CID 136940476

IUPAC6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OC
InChIInChI=1S/C25H21FN4O3S/c1-32-20-13-7-10-17(22(20)33-2)23-27-19-12-6-4-9-16(19)21-24(31)28-25(29-30(21)23)34-14-15-8-3-5-11-18(15)26/h3-13,23H,14H2,1-2H3,(H,28,29,31)
InChIKeyKVSDCJRXXQMOLH-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.92
Rot. Bonds5

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

6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940476) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940476
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OC
InChIInChI=1S/C25H21FN4O3S/c1-32-20-13-7-10-17(22(20)33-2)23-27-19-12-6-4-9-16(19)21-24(31)28-25(29-30(21)23)34-14-15-8-3-5-11-18(15)26/h3-13,23H,14H2,1-2H3,(H,28,29,31)
InChIKeyKVSDCJRXXQMOLH-UHFFFAOYSA-N
XLogP2.92
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940476) is 6-(2,3-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-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OC.
What is the InChIKey of 6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is KVSDCJRXXQMOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-32-20-13-7-10-17(22(20)33-2)23-27-19-12-6-4-9-16(19)21-24(31)28-25(29-30(21)23)34-14-15-8-3-5-11-18(15)26/h3-13,23H,14H2,1-2H3,(H,28,29,31).
What are the key properties of 6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 476.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).