3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C11H11BrFN3OS — CID 113300441

IUPAC3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cc(F)ccc2Br)n[nH]c1=S
InChIInChI=1S/C11H11BrFN3OS/c1-17-5-4-16-10(14-15-11(16)18)8-6-7(13)2-3-9(8)12/h2-3,6H,4-5H2,1H3,(H,15,18)
InChIKeyMXCRFOVRKSSBHI-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.16
Rot. Bonds4

About 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300441) has the molecular formula C11H11BrFN3OS and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID113300441
Molecular FormulaC11H11BrFN3OS
Molecular Weight332.20 g/mol
Exact Mass330.98
IUPAC Name3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cc(F)ccc2Br)n[nH]c1=S
InChIInChI=1S/C11H11BrFN3OS/c1-17-5-4-16-10(14-15-11(16)18)8-6-7(13)2-3-9(8)12/h2-3,6H,4-5H2,1H3,(H,15,18)
InChIKeyMXCRFOVRKSSBHI-UHFFFAOYSA-N
XLogP3.16
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.16
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-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391250
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
3-(2-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390801
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300499
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 4775402
3-(3-ethyl-1-methylpyrazol-4-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 102810800
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6-propan-2-ylpyridin-2-one
CID 82524576

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 113300441) is 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2cc(F)ccc2Br)n[nH]c1=S.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MXCRFOVRKSSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3OS/c1-17-5-4-16-10(14-15-11(16)18)8-6-7(13)2-3-9(8)12/h2-3,6H,4-5H2,1H3,(H,15,18).
What are the key properties of 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 332.20 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).