4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine

C11H22N4OS — CID 104604060

IUPAC4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
SMILESCCOCCCCNCCSc1ncnn1C
InChIInChI=1S/C11H22N4OS/c1-3-16-8-5-4-6-12-7-9-17-11-13-10-14-15(11)2/h10,12H,3-9H2,1-2H3
InChIKeyPXQHJDDOULFYOV-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.31
Rot. Bonds10

About 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine

4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine (PubChem CID 104604060) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
PubChem CID104604060
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
SMILESCCOCCCCNCCSc1ncnn1C
InChIInChI=1S/C11H22N4OS/c1-3-16-8-5-4-6-12-7-9-17-11-13-10-14-15(11)2/h10,12H,3-9H2,1-2H3
InChIKeyPXQHJDDOULFYOV-UHFFFAOYSA-N
XLogP1.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine (CID 104604060) is 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine is CCOCCCCNCCSc1ncnn1C.
What is the InChIKey of 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
The InChIKey is PXQHJDDOULFYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-3-16-8-5-4-6-12-7-9-17-11-13-10-14-15(11)2/h10,12H,3-9H2,1-2H3.
What are the key properties of 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine?
4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine has a molecular weight of 258.39 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine is sourced from PubChem (CID 104604060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).