1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol

C8H14BrN3OS — CID 106461419

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol
SMILESCCSCCC(O)c1c(Br)nnn1C
InChIInChI=1S/C8H14BrN3OS/c1-3-14-5-4-6(13)7-8(9)10-11-12(7)2/h6,13H,3-5H2,1-2H3
InChIKeyHEKPLEDNKMFCJM-UHFFFAOYSA-N
MW280.19 g/mol
LogP1.75
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol

1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol (PubChem CID 106461419) has the molecular formula C8H14BrN3OS and a molecular weight of 280.19 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol
PubChem CID106461419
Molecular FormulaC8H14BrN3OS
Molecular Weight280.19 g/mol
Exact Mass279.00
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol
SMILESCCSCCC(O)c1c(Br)nnn1C
InChIInChI=1S/C8H14BrN3OS/c1-3-14-5-4-6(13)7-8(9)10-11-12(7)2/h6,13H,3-5H2,1-2H3
InChIKeyHEKPLEDNKMFCJM-UHFFFAOYSA-N
XLogP1.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)hexan-1-ol
CID 106461231
1-(5-bromo-3-methyltriazol-4-yl)-2-methylsulfanylethanol
CID 106461816
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxypropan-1-ol
CID 106461801
1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol
CID 114638589
1-(5-bromo-3-methyltriazol-4-yl)-2-propylpentan-1-ol
CID 106465426
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106462442
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-3-methylbutan-1-ol
CID 106465546
1-(5-bromo-3-methyltriazol-4-yl)-3-ethylpentane-1,2-diol
CID 106462013
1-(5-bromo-3-methyltriazol-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 106461819
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
1-(5-bromo-3-methyltriazol-4-yl)pentan-1-amine
CID 106462704
1-(5-bromo-3-methyltriazol-4-yl)-N-ethylbut-3-en-1-amine
CID 106462953

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol (CID 106461419) is 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol is CCSCCC(O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol?
The InChIKey is HEKPLEDNKMFCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3OS/c1-3-14-5-4-6(13)7-8(9)10-11-12(7)2/h6,13H,3-5H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol?
1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol has a molecular weight of 280.19 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-3-ethylsulfanylpropan-1-ol is sourced from PubChem (CID 106461419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).