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

C12H22N4O2 — CID 118763733

IUPAC3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCOCCC(=O)NC(C)c1nncn1C(C)C
InChIInChI=1S/C12H22N4O2/c1-5-18-7-6-11(17)14-10(4)12-15-13-8-16(12)9(2)3/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyHVBHLCRAVJWYMS-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.46
Rot. Bonds7

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

3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 118763733) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID118763733
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCOCCC(=O)NC(C)c1nncn1C(C)C
InChIInChI=1S/C12H22N4O2/c1-5-18-7-6-11(17)14-10(4)12-15-13-8-16(12)9(2)3/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyHVBHLCRAVJWYMS-UHFFFAOYSA-N
XLogP1.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.46
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-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 118763733) is 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide is CCOCCC(=O)NC(C)c1nncn1C(C)C.
What is the InChIKey of 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is HVBHLCRAVJWYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-18-7-6-11(17)14-10(4)12-15-13-8-16(12)9(2)3/h8-10H,5-7H2,1-4H3,(H,14,17).
What are the key properties of 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide?
3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 254.33 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 118763733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).