6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one

C12H11BrN4OS — CID 135504546

IUPAC6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C12H11BrN4OS/c1-2-5-19-12-15-11(18)10(16-17-12)8-6-7(13)3-4-9(8)14/h2-4,6H,1,5,14H2,(H,15,17,18)
InChIKeyGDUOFAUMXWOTRA-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.45
Rot. Bonds4

About 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one

6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135504546) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135504546
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C12H11BrN4OS/c1-2-5-19-12-15-11(18)10(16-17-12)8-6-7(13)3-4-9(8)14/h2-4,6H,1,5,14H2,(H,15,17,18)
InChIKeyGDUOFAUMXWOTRA-UHFFFAOYSA-N
XLogP2.45
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (CID 135504546) is 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is C=CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is GDUOFAUMXWOTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-2-5-19-12-15-11(18)10(16-17-12)8-6-7(13)3-4-9(8)14/h2-4,6H,1,5,14H2,(H,15,17,18).
What are the key properties of 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 339.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-bromophenyl)-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135504546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).