6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H18ClFN4O2S — CID 136939550

IUPAC6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C27H18ClFN4O2S/c28-18-8-5-7-16(14-18)22-12-13-23(35-22)25-30-21-11-4-2-9-19(21)24-26(34)31-27(32-33(24)25)36-15-17-6-1-3-10-20(17)29/h1-14,25H,15H2,(H,31,32,34)
InChIKeyAZERASPTJLZVMG-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.82
Rot. Bonds4

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

6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939550) has the molecular formula C27H18ClFN4O2S and a molecular weight of 516.99 g/mol. Its IUPAC name is 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939550
Molecular FormulaC27H18ClFN4O2S
Molecular Weight516.99 g/mol
Exact Mass516.08
IUPAC Name6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C27H18ClFN4O2S/c28-18-8-5-7-16(14-18)22-12-13-23(35-22)25-30-21-11-4-2-9-19(21)24-26(34)31-27(32-33(24)25)36-15-17-6-1-3-10-20(17)29/h1-14,25H,15H2,(H,31,32,34)
InChIKeyAZERASPTJLZVMG-UHFFFAOYSA-N
XLogP4.82
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939550) is 6-[5-(3-chlorophenyl)furan-2-yl]-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-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is AZERASPTJLZVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN4O2S/c28-18-8-5-7-16(14-18)22-12-13-23(35-22)25-30-21-11-4-2-9-19(21)24-26(34)31-27(32-33(24)25)36-15-17-6-1-3-10-20(17)29/h1-14,25H,15H2,(H,31,32,34).
What are the key properties of 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 516.99 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).