3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one

C13H24BrN3OS — CID 105343474

IUPAC3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCCCCCCCCCBr)n[nH]c1=O
InChIInChI=1S/C13H24BrN3OS/c1-2-17-12(18)15-16-13(17)19-11-9-7-5-3-4-6-8-10-14/h2-11H2,1H3,(H,15,18)
InChIKeyRLFIMFSHUDMNOF-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.81
Rot. Bonds11

About 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one

3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 105343474) has the molecular formula C13H24BrN3OS and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID105343474
Molecular FormulaC13H24BrN3OS
Molecular Weight350.33 g/mol
Exact Mass349.08
IUPAC Name3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCCCCCCCCCBr)n[nH]c1=O
InChIInChI=1S/C13H24BrN3OS/c1-2-17-12(18)15-16-13(17)19-11-9-7-5-3-4-6-8-10-14/h2-11H2,1H3,(H,15,18)
InChIKeyRLFIMFSHUDMNOF-UHFFFAOYSA-N
XLogP3.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62882877
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883988
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311
methyl 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoate
CID 62883637
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
CID 60626329
3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883200
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805369
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033831
methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 62884685
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
CID 62882219
3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785570

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one (CID 105343474) is 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCCCCCCCCCBr)n[nH]c1=O.
What is the InChIKey of 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is RLFIMFSHUDMNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3OS/c1-2-17-12(18)15-16-13(17)19-11-9-7-5-3-4-6-8-10-14/h2-11H2,1H3,(H,15,18).
What are the key properties of 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one?
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 350.33 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 105343474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).