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

C9H18N4O — CID 62562782

IUPAC3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine
SMILESCCOCCCNCCn1cncn1
InChIInChI=1S/C9H18N4O/c1-2-14-7-3-4-10-5-6-13-9-11-8-12-13/h8-10H,2-7H2,1H3
InChIKeyUYNJRVBOWRPQFU-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.29
Rot. Bonds8

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

3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine (PubChem CID 62562782) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine
PubChem CID62562782
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine
SMILESCCOCCCNCCn1cncn1
InChIInChI=1S/C9H18N4O/c1-2-14-7-3-4-10-5-6-13-9-11-8-12-13/h8-10H,2-7H2,1H3
InChIKeyUYNJRVBOWRPQFU-UHFFFAOYSA-N
XLogP0.29
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine?
The IUPAC name of 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine (CID 62562782) is 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine is CCOCCCNCCn1cncn1.
What is the InChIKey of 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine?
The InChIKey is UYNJRVBOWRPQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-2-14-7-3-4-10-5-6-13-9-11-8-12-13/h8-10H,2-7H2,1H3.
What are the key properties of 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine?
3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine has a molecular weight of 198.27 g/mol, XLogP of 0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-1-amine is sourced from PubChem (CID 62562782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).