5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole

C6H10BrN3S — CID 104602646

IUPAC5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCCCBr
InChIInChI=1S/C6H10BrN3S/c1-10-6(8-5-9-10)11-4-2-3-7/h5H,2-4H2,1H3
InChIKeyNFTWXWCDYDJZNU-UHFFFAOYSA-N
MW236.14 g/mol
LogP1.69
Rot. Bonds4

About 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole

5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole (PubChem CID 104602646) has the molecular formula C6H10BrN3S and a molecular weight of 236.14 g/mol. Its IUPAC name is 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
PubChem CID104602646
Molecular FormulaC6H10BrN3S
Molecular Weight236.14 g/mol
Exact Mass234.98
IUPAC Name5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCCCBr
InChIInChI=1S/C6H10BrN3S/c1-10-6(8-5-9-10)11-4-2-3-7/h5H,2-4H2,1H3
InChIKeyNFTWXWCDYDJZNU-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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Related Compounds

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
CID 104604049
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
2-methyl-2-(methylamino)-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604816
1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
CID 104604840
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
CID 104603725
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
CID 106811670
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine
CID 104604121
5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1-methyl-1,2,4-triazole
CID 104602643

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole (CID 104602646) is 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole is Cn1ncnc1SCCCBr.
What is the InChIKey of 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole?
The InChIKey is NFTWXWCDYDJZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3S/c1-10-6(8-5-9-10)11-4-2-3-7/h5H,2-4H2,1H3.
What are the key properties of 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole?
5-(3-bromopropylsulfanyl)-1-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 5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104602646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).