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

C27H18ClFN4O2S — CID 136939546

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2Cl)=NN2C1=c1ccccc1=NC2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C27H18ClFN4O2S/c28-20-7-3-1-5-17(20)15-36-27-31-26(34)24-19-6-2-4-8-21(19)30-25(33(24)32-27)23-14-13-22(35-23)16-9-11-18(29)12-10-16/h1-14,25H,15H2,(H,31,32,34)
InChIKeyWFJSUCASOSEGCJ-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.82
Rot. Bonds4

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

3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939546) has the molecular formula C27H18ClFN4O2S and a molecular weight of 516.99 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939546
Molecular FormulaC27H18ClFN4O2S
Molecular Weight516.99 g/mol
Exact Mass516.08
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2Cl)=NN2C1=c1ccccc1=NC2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C27H18ClFN4O2S/c28-20-7-3-1-5-17(20)15-36-27-31-26(34)24-19-6-2-4-8-21(19)30-25(33(24)32-27)23-14-13-22(35-23)16-9-11-18(29)12-10-16/h1-14,25H,15H2,(H,31,32,34)
InChIKeyWFJSUCASOSEGCJ-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 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-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 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939546) is 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2Cl)=NN2C1=c1ccccc1=NC2c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WFJSUCASOSEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN4O2S/c28-20-7-3-1-5-17(20)15-36-27-31-26(34)24-19-6-2-4-8-21(19)30-25(33(24)32-27)23-14-13-22(35-23)16-9-11-18(29)12-10-16/h1-14,25H,15H2,(H,31,32,34).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-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 3-[(2-chlorophenyl)methylsulfanyl]-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).