4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one

C16H10Cl2FN3OS — CID 2818534

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H10Cl2FN3OS/c17-10-6-4-9(5-7-10)14-20-15(23)22-16(21-14)24-8-11-12(18)2-1-3-13(11)19/h1-7H,8H2,(H,20,21,22,23)
InChIKeyLELDUTLCTCTGGE-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.57
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one (PubChem CID 2818534) has the molecular formula C16H10Cl2FN3OS and a molecular weight of 382.25 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one
PubChem CID2818534
Molecular FormulaC16H10Cl2FN3OS
Molecular Weight382.25 g/mol
Exact Mass380.99
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H10Cl2FN3OS/c17-10-6-4-9(5-7-10)14-20-15(23)22-16(21-14)24-8-11-12(18)2-1-3-13(11)19/h1-7H,8H2,(H,20,21,22,23)
InChIKeyLELDUTLCTCTGGE-UHFFFAOYSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-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 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one (CID 2818534) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one is O=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is LELDUTLCTCTGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FN3OS/c17-10-6-4-9(5-7-10)14-20-15(23)22-16(21-14)24-8-11-12(18)2-1-3-13(11)19/h1-7H,8H2,(H,20,21,22,23).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 382.25 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).