4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione

C11H13BrN4OS — CID 2027065

IUPAC4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1CNn1c(C)n[nH]c1=S
InChIInChI=1S/C11H13BrN4OS/c1-7-14-15-11(18)16(7)13-6-8-5-9(12)3-4-10(8)17-2/h3-5,13H,6H2,1-2H3,(H,15,18)
InChIKeyWGPFUKAJPUNMNW-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.76
Rot. Bonds4

About 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2027065) has the molecular formula C11H13BrN4OS and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2027065
Molecular FormulaC11H13BrN4OS
Molecular Weight329.22 g/mol
Exact Mass328.00
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)cc1CNn1c(C)n[nH]c1=S
InChIInChI=1S/C11H13BrN4OS/c1-7-14-15-11(18)16(7)13-6-8-5-9(12)3-4-10(8)17-2/h3-5,13H,6H2,1-2H3,(H,15,18)
InChIKeyWGPFUKAJPUNMNW-UHFFFAOYSA-N
XLogP2.76
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-2-methoxybenzyl)amino]-4H-1,2,4-triazole-3-thiol
CID 2235515
4-[(5-Bromo-2-methoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 9559756
4-Amino-5-(2-bromo-5-methoxy-phenyl)-1,2,4-triazole-3-thione
CID 29070705
4-(2-Allyloxy-benzylamino)-5-methyl-4H-[1,2,4]triazole-3-thiol
CID 2958850
4-((5-BR-2-Methoxybenzylidene)amino)-5-(3-ME-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6878399
4-((4-Bromobenzylidene)amino)-5-(2-meo-PH)-4H-1,2,4-triazol-3-YL hydrosulfide
CID 6878687
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-((2-Bromobenzylidene)amino)-5-(2-meo-PH)-4H-1,2,4-triazol-3-YL hydrosulfide
CID 6879170
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 2027065) is 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(Br)cc1CNn1c(C)n[nH]c1=S.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WGPFUKAJPUNMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS/c1-7-14-15-11(18)16(7)13-6-8-5-9(12)3-4-10(8)17-2/h3-5,13H,6H2,1-2H3,(H,15,18).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(5-bromo-2-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 329.22 g/mol, XLogP of 2.76, 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]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).