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

C13H16BrN3OS — CID 53263767

IUPAC3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(Br)ccc1OCc1n[nH]c(=S)n1CC
InChIInChI=1S/C13H16BrN3OS/c1-3-9-7-10(14)5-6-11(9)18-8-12-15-16-13(19)17(12)4-2/h5-7H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyYUCSCCPVGYJGCL-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.86
Rot. Bonds5

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

3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263767) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID53263767
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(Br)ccc1OCc1n[nH]c(=S)n1CC
InChIInChI=1S/C13H16BrN3OS/c1-3-9-7-10(14)5-6-11(9)18-8-12-15-16-13(19)17(12)4-2/h5-7H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyYUCSCCPVGYJGCL-UHFFFAOYSA-N
XLogP3.86
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263664
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725934
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725899
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17376806
1-(4-bromo-2-ethylphenoxy)propan-2-one
CID 58963157
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726633
4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110340956
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487
7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one
CID 46933329
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 53263767) is 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCc1cc(Br)ccc1OCc1n[nH]c(=S)n1CC.
What is the InChIKey of 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YUCSCCPVGYJGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-3-9-7-10(14)5-6-11(9)18-8-12-15-16-13(19)17(12)4-2/h5-7H,3-4,8H2,1-2H3,(H,16,19).
What are the key properties of 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 342.26 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).