3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole

C9H14BrN3S — CID 65008065

IUPAC3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1(CBr)CCC1
InChIInChI=1S/C9H14BrN3S/c1-13-7-11-12-8(13)14-6-9(5-10)3-2-4-9/h7H,2-6H2,1H3
InChIKeyAMTSQBQJECADLU-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.47
Rot. Bonds4

About 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole

3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 65008065) has the molecular formula C9H14BrN3S and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID65008065
Molecular FormulaC9H14BrN3S
Molecular Weight276.20 g/mol
Exact Mass275.01
IUPAC Name3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCC1(CBr)CCC1
InChIInChI=1S/C9H14BrN3S/c1-13-7-11-12-8(13)14-6-9(5-10)3-2-4-9/h7H,2-6H2,1H3
InChIKeyAMTSQBQJECADLU-UHFFFAOYSA-N
XLogP2.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole (CID 65008065) is 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCC1(CBr)CCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is AMTSQBQJECADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3S/c1-13-7-11-12-8(13)14-6-9(5-10)3-2-4-9/h7H,2-6H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 276.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 65008065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).