2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride

C9H19ClN4O2S — CID 154904525

IUPAC2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride
SMILESCl.Cn1c(CCN)nnc1SCCOCCO
InChIInChI=1S/C9H18N4O2S.ClH/c1-13-8(2-3-10)11-12-9(13)16-7-6-15-5-4-14;/h14H,2-7,10H2,1H3;1H
InChIKeyIYQBNDSZCNDYFV-UHFFFAOYSA-N
MW282.80 g/mol
LogP-0.16
Rot. Bonds8

About 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride

2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride (PubChem CID 154904525) has the molecular formula C9H19ClN4O2S and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride
PubChem CID154904525
Molecular FormulaC9H19ClN4O2S
Molecular Weight282.80 g/mol
Exact Mass282.09
IUPAC Name2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride
SMILESCl.Cn1c(CCN)nnc1SCCOCCO
InChIInChI=1S/C9H18N4O2S.ClH/c1-13-8(2-3-10)11-12-9(13)16-7-6-15-5-4-14;/h14H,2-7,10H2,1H3;1H
InChIKeyIYQBNDSZCNDYFV-UHFFFAOYSA-N
XLogP-0.16
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride with MolForge

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Related Compounds

[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104563720
[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103180182
2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
CID 154908685
3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898655
2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154906425
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39243475
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 61490402
4-methyl-5-[2-(3-methylbutoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 61484675
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
CID 154907589

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride?
The IUPAC name of 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride (CID 154904525) is 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride.
What is the SMILES notation for 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride?
The canonical SMILES for 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride is Cl.Cn1c(CCN)nnc1SCCOCCO.
What is the InChIKey of 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride?
The InChIKey is IYQBNDSZCNDYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S.ClH/c1-13-8(2-3-10)11-12-9(13)16-7-6-15-5-4-14;/h14H,2-7,10H2,1H3;1H.
What are the key properties of 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride?
2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride has a molecular weight of 282.80 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 154904525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).