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

C13H15BrN4OS — CID 135439085

IUPAC6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C13H15BrN4OS/c1-2-3-6-20-13-16-12(19)11(17-18-13)9-7-8(14)4-5-10(9)15/h4-5,7H,2-3,6,15H2,1H3,(H,16,18,19)
InChIKeyDIIMQCHTJUKRKH-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.07
Rot. Bonds5

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

6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135439085) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135439085
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1
InChIInChI=1S/C13H15BrN4OS/c1-2-3-6-20-13-16-12(19)11(17-18-13)9-7-8(14)4-5-10(9)15/h4-5,7H,2-3,6,15H2,1H3,(H,16,18,19)
InChIKeyDIIMQCHTJUKRKH-UHFFFAOYSA-N
XLogP3.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one (CID 135439085) is 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one is CCCCSc1nnc(-c2cc(Br)ccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is DIIMQCHTJUKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-2-3-6-20-13-16-12(19)11(17-18-13)9-7-8(14)4-5-10(9)15/h4-5,7H,2-3,6,15H2,1H3,(H,16,18,19).
What are the key properties of 6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-amino-5-bromophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 355.26 g/mol, XLogP of 3.07, 5 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-butylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135439085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).