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

C18H19BrN4O2S — CID 66541488

IUPAC4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Br)cc1OC
InChIInChI=1S/C18H19BrN4O2S/c1-3-25-16-9-13(14(19)10-15(16)24-2)11-20-23-17(21-22-18(23)26)12-7-5-4-6-8-12/h4-10,20H,3,11H2,1-2H3,(H,22,26)
InChIKeyACYDSAUWSSWBOA-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.52
Rot. Bonds7

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

4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 66541488) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID66541488
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Br)cc1OC
InChIInChI=1S/C18H19BrN4O2S/c1-3-25-16-9-13(14(19)10-15(16)24-2)11-20-23-17(21-22-18(23)26)12-7-5-4-6-8-12/h4-10,20H,3,11H2,1-2H3,(H,22,26)
InChIKeyACYDSAUWSSWBOA-UHFFFAOYSA-N
XLogP4.52
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-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-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66543116
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66541527
4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545051
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545021
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541270
4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66541583
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541982
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66543155
4-[(2-chloro-4,5-diethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541763
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726150
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66541780

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 66541488) is 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Br)cc1OC.
What is the InChIKey of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ACYDSAUWSSWBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c1-3-25-16-9-13(14(19)10-15(16)24-2)11-20-23-17(21-22-18(23)26)12-7-5-4-6-8-12/h4-10,20H,3,11H2,1-2H3,(H,22,26).
What are the key properties of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 435.35 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66541488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).