2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid

C25H19FN4O4S — CID 136940609

IUPAC2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1
InChIInChI=1S/C25H19FN4O4S/c26-19-7-3-1-5-16(19)14-35-25-28-24(33)22-18-6-2-4-8-20(18)27-23(30(22)29-25)15-9-11-17(12-10-15)34-13-21(31)32/h1-12,23H,13-14H2,(H,31,32)(H,28,29,33)
InChIKeyDWUUYHKIQUQKFF-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid

2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid (PubChem CID 136940609) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid
PubChem CID136940609
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1
InChIInChI=1S/C25H19FN4O4S/c26-19-7-3-1-5-16(19)14-35-25-28-24(33)22-18-6-2-4-8-20(18)27-23(30(22)29-25)15-9-11-17(12-10-15)34-13-21(31)32/h1-12,23H,13-14H2,(H,31,32)(H,28,29,33)
InChIKeyDWUUYHKIQUQKFF-UHFFFAOYSA-N
XLogP2.37
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid (CID 136940609) is 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid is O=C(O)COc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1.
What is the InChIKey of 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
The InChIKey is DWUUYHKIQUQKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c26-19-7-3-1-5-16(19)14-35-25-28-24(33)22-18-6-2-4-8-20(18)27-23(30(22)29-25)15-9-11-17(12-10-15)34-13-21(31)32/h1-12,23H,13-14H2,(H,31,32)(H,28,29,33).
What are the key properties of 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid has a molecular weight of 490.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 136940609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).