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

C10H20N4O2S — CID 103180182

IUPAC[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOCCCOCCSc1nnc(CN)n1C
InChIInChI=1S/C10H20N4O2S/c1-14-9(8-11)12-13-10(14)17-7-6-16-5-3-4-15-2/h3-8,11H2,1-2H3
InChIKeyAXJWBHDRXOVCHJ-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.42
Rot. Bonds9

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

[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 103180182) has the molecular formula C10H20N4O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID103180182
Molecular FormulaC10H20N4O2S
Molecular Weight260.36 g/mol
Exact Mass260.13
IUPAC Name[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOCCCOCCSc1nnc(CN)n1C
InChIInChI=1S/C10H20N4O2S/c1-14-9(8-11)12-13-10(14)17-7-6-16-5-3-4-15-2/h3-8,11H2,1-2H3
InChIKeyAXJWBHDRXOVCHJ-UHFFFAOYSA-N
XLogP0.42
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104563720
[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-(chloromethyl)-2-[2-(3-methoxypropoxy)ethylsulfanyl]-1-methylimidazole
CID 103185337
[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
1-(2,2-dimethoxyethyl)-5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 103180182) is [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is COCCCOCCSc1nnc(CN)n1C.
What is the InChIKey of [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is AXJWBHDRXOVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2S/c1-14-9(8-11)12-13-10(14)17-7-6-16-5-3-4-15-2/h3-8,11H2,1-2H3.
What are the key properties of [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 260.36 g/mol, XLogP of 0.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103180182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).