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

C24H18ClFN4O2S — CID 136939273

IUPAC6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(Cl)cc1C1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3F)=NN21
InChIInChI=1S/C24H18ClFN4O2S/c1-32-20-11-10-15(25)12-17(20)22-27-19-9-5-3-7-16(19)21-23(31)28-24(29-30(21)22)33-13-14-6-2-4-8-18(14)26/h2-12,22H,13H2,1H3,(H,28,29,31)
InChIKeyWIBWQQMXEDJOLY-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.56
Rot. Bonds4

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

6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939273) has the molecular formula C24H18ClFN4O2S and a molecular weight of 480.95 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939273
Molecular FormulaC24H18ClFN4O2S
Molecular Weight480.95 g/mol
Exact Mass480.08
IUPAC Name6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(Cl)cc1C1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3F)=NN21
InChIInChI=1S/C24H18ClFN4O2S/c1-32-20-11-10-15(25)12-17(20)22-27-19-9-5-3-7-16(19)21-23(31)28-24(29-30(21)22)33-13-14-6-2-4-8-18(14)26/h2-12,22H,13H2,1H3,(H,28,29,31)
InChIKeyWIBWQQMXEDJOLY-UHFFFAOYSA-N
XLogP3.56
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939273) is 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(Cl)cc1C1N=c2ccccc2=C2C(=O)NC(SCc3ccccc3F)=NN21.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WIBWQQMXEDJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O2S/c1-32-20-11-10-15(25)12-17(20)22-27-19-9-5-3-7-16(19)21-23(31)28-24(29-30(21)22)33-13-14-6-2-4-8-18(14)26/h2-12,22H,13H2,1H3,(H,28,29,31).
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 480.95 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).