2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C16H20N4O2 — CID 46995930

IUPAC2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=C(C)COc1ccccc1C(=O)NCCc1nncn1C
InChIInChI=1S/C16H20N4O2/c1-12(2)10-22-14-7-5-4-6-13(14)16(21)17-9-8-15-19-18-11-20(15)3/h4-7,11H,1,8-10H2,2-3H3,(H,17,21)
InChIKeyTXNAONXTFDGAER-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.74
Rot. Bonds7

About 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 46995930) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID46995930
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=C(C)COc1ccccc1C(=O)NCCc1nncn1C
InChIInChI=1S/C16H20N4O2/c1-12(2)10-22-14-7-5-4-6-13(14)16(21)17-9-8-15-19-18-11-20(15)3/h4-7,11H,1,8-10H2,2-3H3,(H,17,21)
InChIKeyTXNAONXTFDGAER-UHFFFAOYSA-N
XLogP1.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 46995930) is 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is C=C(C)COc1ccccc1C(=O)NCCc1nncn1C.
What is the InChIKey of 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is TXNAONXTFDGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(2)10-22-14-7-5-4-6-13(14)16(21)17-9-8-15-19-18-11-20(15)3/h4-7,11H,1,8-10H2,2-3H3,(H,17,21).
What are the key properties of 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 300.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 46995930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).