3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione

C14H16BrN3S — CID 155749465

IUPAC3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2cccc(Br)c2)(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C14H16BrN3S/c1-9-7-14(8-9,10-4-3-5-11(15)6-10)12-16-17-13(19)18(12)2/h3-6,9H,7-8H2,1-2H3,(H,17,19)
InChIKeyJCWVDNBRSUEIRJ-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.96
Rot. Bonds2

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

3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 155749465) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID155749465
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2cccc(Br)c2)(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C14H16BrN3S/c1-9-7-14(8-9,10-4-3-5-11(15)6-10)12-16-17-13(19)18(12)2/h3-6,9H,7-8H2,1-2H3,(H,17,19)
InChIKeyJCWVDNBRSUEIRJ-UHFFFAOYSA-N
XLogP3.96
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 155749465) is 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is CC1CC(c2cccc(Br)c2)(c2n[nH]c(=S)n2C)C1.
What is the InChIKey of 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCWVDNBRSUEIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-9-7-14(8-9,10-4-3-5-11(15)6-10)12-16-17-13(19)18(12)2/h3-6,9H,7-8H2,1-2H3,(H,17,19).
What are the key properties of 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 338.27 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155749465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).