2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine

C11H22N4OS — CID 55092656

IUPAC2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
SMILESCCCCOCCNCCSc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4OS/c1-3-4-7-16-8-5-12-6-9-17-11-13-10(2)14-15-11/h12H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyWKPUARQKXQOKQN-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.61
Rot. Bonds10

About 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine

2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine (PubChem CID 55092656) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
PubChem CID55092656
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
SMILESCCCCOCCNCCSc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4OS/c1-3-4-7-16-8-5-12-6-9-17-11-13-10(2)14-15-11/h12H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyWKPUARQKXQOKQN-UHFFFAOYSA-N
XLogP1.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 65041027
2-butoxy-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 55092352
N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 62580317
N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine
CID 62580503
3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
CID 62581571
4-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
CID 62581569
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 39020131
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 61346098
3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole
CID 63629318
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine
CID 91761860
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 63033270
N-(2-butoxyethyl)heptan-1-amine
CID 61168932

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
The IUPAC name of 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine (CID 55092656) is 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine is CCCCOCCNCCSc1n[nH]c(C)n1.
What is the InChIKey of 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
The InChIKey is WKPUARQKXQOKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-3-4-7-16-8-5-12-6-9-17-11-13-10(2)14-15-11/h12H,3-9H2,1-2H3,(H,13,14,15).
What are the key properties of 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine?
2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine has a molecular weight of 258.39 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine is sourced from PubChem (CID 55092656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).