4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

C16H16ClN5OS — CID 16556502

IUPAC4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1ccc2cc(CSc3nnc(C)c(=O)n3N)c(Cl)nc2c1C
InChIInChI=1S/C16H16ClN5OS/c1-8-4-5-11-6-12(14(17)19-13(11)9(8)2)7-24-16-21-20-10(3)15(23)22(16)18/h4-6H,7,18H2,1-3H3
InChIKeyKSPWEFHPCUJUPS-UHFFFAOYSA-N
MW361.86 g/mol
LogP2.77
Rot. Bonds3

About 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 16556502) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID16556502
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1ccc2cc(CSc3nnc(C)c(=O)n3N)c(Cl)nc2c1C
InChIInChI=1S/C16H16ClN5OS/c1-8-4-5-11-6-12(14(17)19-13(11)9(8)2)7-24-16-21-20-10(3)15(23)22(16)18/h4-6H,7,18H2,1-3H3
InChIKeyKSPWEFHPCUJUPS-UHFFFAOYSA-N
XLogP2.77
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (CID 16556502) is 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is Cc1ccc2cc(CSc3nnc(C)c(=O)n3N)c(Cl)nc2c1C.
What is the InChIKey of 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is KSPWEFHPCUJUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-8-4-5-11-6-12(14(17)19-13(11)9(8)2)7-24-16-21-20-10(3)15(23)22(16)18/h4-6H,7,18H2,1-3H3.
What are the key properties of 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 361.86 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 16556502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).