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

C11H11ClN4OS — CID 3437128

IUPAC4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2cccc(Cl)c2)n(N)c1=O
InChIInChI=1S/C11H11ClN4OS/c1-7-10(17)16(13)11(15-14-7)18-6-8-3-2-4-9(12)5-8/h2-5H,6,13H2,1H3
InChIKeyLPLQZXMERFUEMK-UHFFFAOYSA-N
MW282.76 g/mol
LogP1.61
Rot. Bonds3

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

4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 3437128) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID3437128
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2cccc(Cl)c2)n(N)c1=O
InChIInChI=1S/C11H11ClN4OS/c1-7-10(17)16(13)11(15-14-7)18-6-8-3-2-4-9(12)5-8/h2-5H,6,13H2,1H3
InChIKeyLPLQZXMERFUEMK-UHFFFAOYSA-N
XLogP1.61
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (CID 3437128) is 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SCc2cccc(Cl)c2)n(N)c1=O.
What is the InChIKey of 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is LPLQZXMERFUEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-7-10(17)16(13)11(15-14-7)18-6-8-3-2-4-9(12)5-8/h2-5H,6,13H2,1H3.
What are the key properties of 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 282.76 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 3437128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).