N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C16H18N4O2 — CID 51101426

IUPACN-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC#CCOc1ccc(CCNC(=O)C(C)n2cncn2)cc1
InChIInChI=1S/C16H18N4O2/c1-3-10-22-15-6-4-14(5-7-15)8-9-18-16(21)13(2)20-12-17-11-19-20/h1,4-7,11-13H,8-10H2,2H3,(H,18,21)
InChIKeyBIKLFRDCZGKSLI-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.21
Rot. Bonds7

About N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 51101426) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID51101426
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC#CCOc1ccc(CCNC(=O)C(C)n2cncn2)cc1
InChIInChI=1S/C16H18N4O2/c1-3-10-22-15-6-4-14(5-7-15)8-9-18-16(21)13(2)20-12-17-11-19-20/h1,4-7,11-13H,8-10H2,2H3,(H,18,21)
InChIKeyBIKLFRDCZGKSLI-UHFFFAOYSA-N
XLogP1.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 51101426) is N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is C#CCOc1ccc(CCNC(=O)C(C)n2cncn2)cc1.
What is the InChIKey of N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is BIKLFRDCZGKSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-10-22-15-6-4-14(5-7-15)8-9-18-16(21)13(2)20-12-17-11-19-20/h1,4-7,11-13H,8-10H2,2H3,(H,18,21).
What are the key properties of N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 298.35 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 51101426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).