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

C12H14BrN3OS — CID 115391250

IUPAC3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cc(C)ccc2Br)n[nH]c1=S
InChIInChI=1S/C12H14BrN3OS/c1-8-3-4-10(13)9(7-8)11-14-15-12(18)16(11)5-6-17-2/h3-4,7H,5-6H2,1-2H3,(H,15,18)
InChIKeyRLMNIADYZRDOOA-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.33
Rot. Bonds4

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

3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391250) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391250
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cc(C)ccc2Br)n[nH]c1=S
InChIInChI=1S/C12H14BrN3OS/c1-8-3-4-10(13)9(7-8)11-14-15-12(18)16(11)5-6-17-2/h3-4,7H,5-6H2,1-2H3,(H,15,18)
InChIKeyRLMNIADYZRDOOA-UHFFFAOYSA-N
XLogP3.33
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.33
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-fluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300441
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300499
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391298
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 115391250) is 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2cc(C)ccc2Br)n[nH]c1=S.
What is the InChIKey of 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RLMNIADYZRDOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-8-3-4-10(13)9(7-8)11-14-15-12(18)16(11)5-6-17-2/h3-4,7H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.24 g/mol, XLogP of 3.33, 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-methylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).