4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one

C18H17ClN4OS — CID 7590557

IUPAC4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1
InChIInChI=1S/C18H17ClN4OS/c1-12-2-4-14(5-3-12)11-25-18-22-21-16(17(24)23(18)20)10-13-6-8-15(19)9-7-13/h2-9H,10-11,20H2,1H3
InChIKeyXLIRDSPJXGXRNN-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.20
Rot. Bonds5

About 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one

4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 7590557) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID7590557
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1
InChIInChI=1S/C18H17ClN4OS/c1-12-2-4-14(5-3-12)11-25-18-22-21-16(17(24)23(18)20)10-13-6-8-15(19)9-7-13/h2-9H,10-11,20H2,1H3
InChIKeyXLIRDSPJXGXRNN-UHFFFAOYSA-N
XLogP3.20
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one with MolForge

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Related Compounds

4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178729
4-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196836
4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 25185987
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 34908844
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27349523
2-[(4-amino-6-ethyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 35759792
3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387851

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 7590557) is 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is Cc1ccc(CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1.
What is the InChIKey of 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is XLIRDSPJXGXRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-12-2-4-14(5-3-12)11-25-18-22-21-16(17(24)23(18)20)10-13-6-8-15(19)9-7-13/h2-9H,10-11,20H2,1H3.
What are the key properties of 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 372.88 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 7590557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).