4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C18H20BrN5O2S — CID 4726658

IUPAC4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC
InChIInChI=1S/C18H20BrN5O2S/c1-3-25-15-10-12(9-14(19)16(15)26-4-2)11-21-24-17(22-23-18(24)27)13-5-7-20-8-6-13/h5-10,21H,3-4,11H2,1-2H3,(H,23,27)
InChIKeyIGAYLRYNUVFXTC-UHFFFAOYSA-N
MW450.36 g/mol
LogP4.31
Rot. Bonds8

About 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4726658) has the molecular formula C18H20BrN5O2S and a molecular weight of 450.36 g/mol. Its IUPAC name is 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4726658
Molecular FormulaC18H20BrN5O2S
Molecular Weight450.36 g/mol
Exact Mass449.05
IUPAC Name4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC
InChIInChI=1S/C18H20BrN5O2S/c1-3-25-15-10-12(9-14(19)16(15)26-4-2)11-21-24-17(22-23-18(24)27)13-5-7-20-8-6-13/h5-10,21H,3-4,11H2,1-2H3,(H,23,27)
InChIKeyIGAYLRYNUVFXTC-UHFFFAOYSA-N
XLogP4.31
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726999
2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
CID 4726546
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
CID 4726575
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726633
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726462
4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66541583
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539379
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726226
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4727804

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 4726658) is 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC.
What is the InChIKey of 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IGAYLRYNUVFXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2S/c1-3-25-15-10-12(9-14(19)16(15)26-4-2)11-21-24-17(22-23-18(24)27)13-5-7-20-8-6-13/h5-10,21H,3-4,11H2,1-2H3,(H,23,27).
What are the key properties of 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 450.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).