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

C19H19FN4O2S — CID 7590578

IUPAC4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCCOc1ccc(Cc2nnc(SCc3ccc(F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C19H19FN4O2S/c1-2-26-16-9-5-13(6-10-16)11-17-18(25)24(21)19(23-22-17)27-12-14-3-7-15(20)8-4-14/h3-10H,2,11-12,21H2,1H3
InChIKeyDEPRONMDMNZJAX-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.77
Rot. Bonds7

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

4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 7590578) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID7590578
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCCOc1ccc(Cc2nnc(SCc3ccc(F)cc3)n(N)c2=O)cc1
InChIInChI=1S/C19H19FN4O2S/c1-2-26-16-9-5-13(6-10-16)11-17-18(25)24(21)19(23-22-17)27-12-14-3-7-15(20)8-4-14/h3-10H,2,11-12,21H2,1H3
InChIKeyDEPRONMDMNZJAX-UHFFFAOYSA-N
XLogP2.77
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 7590578) is 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is CCOc1ccc(Cc2nnc(SCc3ccc(F)cc3)n(N)c2=O)cc1.
What is the InChIKey of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is DEPRONMDMNZJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-2-26-16-9-5-13(6-10-16)11-17-18(25)24(21)19(23-22-17)27-12-14-3-7-15(20)8-4-14/h3-10H,2,11-12,21H2,1H3.
What are the key properties of 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 386.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 7590578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).