[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

C11H22N4O3S — CID 104563720

IUPAC[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOCCOCCOCCSc1nnc(CN)n1C
InChIInChI=1S/C11H22N4O3S/c1-15-10(9-12)13-14-11(15)19-8-7-18-6-5-17-4-3-16-2/h3-9,12H2,1-2H3
InChIKeyLOZXFNDSNYXXQF-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.05
Rot. Bonds11

About [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 104563720) has the molecular formula C11H22N4O3S and a molecular weight of 290.39 g/mol. Its IUPAC name is [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID104563720
Molecular FormulaC11H22N4O3S
Molecular Weight290.39 g/mol
Exact Mass290.14
IUPAC Name[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOCCOCCOCCSc1nnc(CN)n1C
InChIInChI=1S/C11H22N4O3S/c1-15-10(9-12)13-14-11(15)19-8-7-18-6-5-17-4-3-16-2/h3-9,12H2,1-2H3
InChIKeyLOZXFNDSNYXXQF-UHFFFAOYSA-N
XLogP0.05
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103180182
[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 103180184
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride
CID 154904525
[4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 64565683
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315151
[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313414
[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63315101
3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 55206583
methyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315242
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 63315233

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 104563720) is [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is COCCOCCOCCSc1nnc(CN)n1C.
What is the InChIKey of [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is LOZXFNDSNYXXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3S/c1-15-10(9-12)13-14-11(15)19-8-7-18-6-5-17-4-3-16-2/h3-9,12H2,1-2H3.
What are the key properties of [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 290.39 g/mol, XLogP of 0.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 104563720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).