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

C18H17FN4O2S — CID 7590577

IUPAC4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SCc3ccc(F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C18H17FN4O2S/c1-25-15-8-4-12(5-9-15)10-16-17(24)23(20)18(22-21-16)26-11-13-2-6-14(19)7-3-13/h2-9H,10-11,20H2,1H3
InChIKeyZVAPMWYPQHZRFJ-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.38
Rot. Bonds6

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

4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 7590577) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one
PubChem CID7590577
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SCc3ccc(F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C18H17FN4O2S/c1-25-15-8-4-12(5-9-15)10-16-17(24)23(20)18(22-21-16)26-11-13-2-6-14(19)7-3-13/h2-9H,10-11,20H2,1H3
InChIKeyZVAPMWYPQHZRFJ-UHFFFAOYSA-N
XLogP2.38
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methoxybenzyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135402066
4-Amino-6-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazin-5-one
CID 4260780
5-[(4-fluorophenyl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-one
CID 135473269
4-amino-3-((2-chlorobenzyl)thio)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 7590554
5-(4-Fluorobenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-methoxyphenyl)ethylidene]hydrazone}
CID 135473250
(2E)-5-(4-fluorobenzyl)-2-[(2E)-(4-methoxybenzylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135599446
(2E)-5-(4-fluorobenzyl)-2-{(2E)-[1-(4-methoxyphenyl)ethylidene]hydrazinylidene}-1,3-thiazolidin-4-one
CID 135645363
5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137186436
5-[(4-fluorophenyl)methyl]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137202586
3-Amino-5-[[4-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 132094536
4-Amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590578
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 35136848

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one (CID 7590577) is 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(SCc3ccc(F)cc3)n(N)c2=O)cc1.
What is the InChIKey of 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is ZVAPMWYPQHZRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-25-15-8-4-12(5-9-15)10-16-17(24)23(20)18(22-21-16)26-11-13-2-6-14(19)7-3-13/h2-9H,10-11,20H2,1H3.
What are the key properties of 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 372.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 7590577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).