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

C6H10BrN3S — CID 43445919

IUPAC3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCBr
InChIInChI=1S/C6H10BrN3S/c1-10-5-8-9-6(10)11-4-2-3-7/h5H,2-4H2,1H3
InChIKeyKDZYFKGDTPLZMM-UHFFFAOYSA-N
MW236.14 g/mol
LogP1.69
Rot. Bonds4

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

3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 43445919) has the molecular formula C6H10BrN3S and a molecular weight of 236.14 g/mol. Its IUPAC name is 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID43445919
Molecular FormulaC6H10BrN3S
Molecular Weight236.14 g/mol
Exact Mass234.98
IUPAC Name3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCCBr
InChIInChI=1S/C6H10BrN3S/c1-10-5-8-9-6(10)11-4-2-3-7/h5H,2-4H2,1H3
InChIKeyKDZYFKGDTPLZMM-UHFFFAOYSA-N
XLogP1.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 51.69
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-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole (CID 43445919) is 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole is Cn1cnnc1SCCCBr.
What is the InChIKey of 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is KDZYFKGDTPLZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3S/c1-10-5-8-9-6(10)11-4-2-3-7/h5H,2-4H2,1H3.
What are the key properties of 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole?
3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 236.14 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 43445919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).