3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one

C18H19BrN4OS — CID 21209151

IUPAC3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)cc1.Cn1c(-c2cccc(N)c2)n[nH]c1=S
InChIInChI=1S/C9H9BrO.C9H10N4S/c1-2-9(11)7-3-5-8(10)6-4-7;1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h3-6H,2H2,1H3;2-5H,10H2,1H3,(H,12,14)
InChIKeyROBOYZGQAASZBT-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.77
Rot. Bonds3

About 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one

3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one (PubChem CID 21209151) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one
PubChem CID21209151
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)cc1.Cn1c(-c2cccc(N)c2)n[nH]c1=S
InChIInChI=1S/C9H9BrO.C9H10N4S/c1-2-9(11)7-3-5-8(10)6-4-7;1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h3-6H,2H2,1H3;2-5H,10H2,1H3,(H,12,14)
InChIKeyROBOYZGQAASZBT-UHFFFAOYSA-N
XLogP4.77
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one (CID 21209151) is 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one is CCC(=O)c1ccc(Br)cc1.Cn1c(-c2cccc(N)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one?
The InChIKey is ROBOYZGQAASZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C9H10N4S/c1-2-9(11)7-3-5-8(10)6-4-7;1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h3-6H,2H2,1H3;2-5H,10H2,1H3,(H,12,14).
What are the key properties of 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one?
3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one has a molecular weight of 419.35 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-(4-bromophenyl)propan-1-one is sourced from PubChem (CID 21209151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).