4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

C10H11BrN4OS — CID 2235515

IUPAC4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1CNn1cn[nH]c1=S
InChIInChI=1S/C10H11BrN4OS/c1-16-9-3-2-8(11)4-7(9)5-13-15-6-12-14-10(15)17/h2-4,6,13H,5H2,1H3,(H,14,17)
InChIKeyMKAXLUIOHBOSBK-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.46
Rot. Bonds4

About 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2235515) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2235515
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1CNn1cn[nH]c1=S
InChIInChI=1S/C10H11BrN4OS/c1-16-9-3-2-8(11)4-7(9)5-13-15-6-12-14-10(15)17/h2-4,6,13H,5H2,1H3,(H,14,17)
InChIKeyMKAXLUIOHBOSBK-UHFFFAOYSA-N
XLogP2.46
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-bromo-2-methoxybenzyl)amino]-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2027065
4-[(5-Bromo-2-methoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 9559756
4-((5-BR-2-Methoxybenzylidene)amino)-5-(3-ME-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6878399
4-((5-BR-2-Fluorobenzylidene)amino)-5-(2-meo-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6879097
4-((3-Bromobenzylidene)amino)-5-(2-meo-PH)-4H-1,2,4-triazol-3-YL hydrosulfide
CID 6879150
4-((5-BR-2-Methoxybenzylidene)amino)-5-(2-meo-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6879459
4-((5-BR-2-Methoxybenzylidene)amino)-5-(3-meo-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6880276
4-BR-2-(((3-Mercapto-5-(2-methoxyphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630456
4-(((5-Bromo-2-methoxyphenyl)methylene)amino)-2,4-dihydro-5-(3-methoxyphenyl)-3H-1,2,4-triazole-3-thione
CID 1867845
4-((5-BR-2-Methoxybenzylidene)amino)-5-(2-F-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6889319
4-((5-BR-2-Methoxybenzylidene)amino)-5-(4-F-PH)-4H-1,2,4-triazole-3-thiol
CID 9638467
2-((5-Bromo-2-methoxyphenyl)methylene)-N-methylhydrazinecarbothioamide
CID 78564995

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2235515) is 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is COc1ccc(Br)cc1CNn1cn[nH]c1=S.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MKAXLUIOHBOSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-16-9-3-2-8(11)4-7(9)5-13-15-6-12-14-10(15)17/h2-4,6,13H,5H2,1H3,(H,14,17).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 315.20 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2235515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).