3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole

C7H12BrN3S — CID 43445918

IUPAC3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCCBr
InChIInChI=1S/C7H12BrN3S/c1-11-6-9-10-7(11)12-5-3-2-4-8/h6H,2-5H2,1H3
InChIKeyBWOXTBCONQDSBK-UHFFFAOYSA-N
MW250.16 g/mol
LogP2.08
Rot. Bonds5

About 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole

3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 43445918) has the molecular formula C7H12BrN3S and a molecular weight of 250.16 g/mol. Its IUPAC name is 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID43445918
Molecular FormulaC7H12BrN3S
Molecular Weight250.16 g/mol
Exact Mass248.99
IUPAC Name3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCCBr
InChIInChI=1S/C7H12BrN3S/c1-11-6-9-10-7(11)12-5-3-2-4-8/h6H,2-5H2,1H3
InChIKeyBWOXTBCONQDSBK-UHFFFAOYSA-N
XLogP2.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole (CID 43445918) is 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole is Cn1cnnc1SCCCCBr.
What is the InChIKey of 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is BWOXTBCONQDSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3S/c1-11-6-9-10-7(11)12-5-3-2-4-8/h6H,2-5H2,1H3.
What are the key properties of 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole?
3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 250.16 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 43445918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).