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

C11H12BrN3OS — CID 53263771

IUPAC3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1cccc(Br)c1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H12BrN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H,14,17)
InChIKeyTWGANQPJTSQULL-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.38
Rot. Bonds3

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

3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263771) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID53263771
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC(Oc1cccc(Br)c1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H12BrN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H,14,17)
InChIKeyTWGANQPJTSQULL-UHFFFAOYSA-N
XLogP3.38
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.38
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-[1-(3-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 3872141
4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 3326048
3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27460639
3-[(1R)-1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 40642170
3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole
CID 167816387
3-[1-(3-bromophenoxy)ethyl]aniline
CID 61263689
3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 45086158
3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 20577145
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609
4-[1-(3-bromophenyl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 54967693
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 53263771) is 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione is CC(Oc1cccc(Br)c1)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TWGANQPJTSQULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H,14,17).
What are the key properties of 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 314.21 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).