N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide

C21H23FN4O3 — CID 1026915

IUPACN-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(-n2nc(OCC(C)C)nc2-c2ccccc2F)cc1
InChIInChI=1S/C21H23FN4O3/c1-14(2)12-29-21-24-20(17-6-4-5-7-18(17)22)26(25-21)16-10-8-15(9-11-16)23-19(27)13-28-3/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyXCVJBVOAARKPLQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.69
Rot. Bonds8

About N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide

N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 1026915) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
PubChem CID1026915
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC NameN-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(-n2nc(OCC(C)C)nc2-c2ccccc2F)cc1
InChIInChI=1S/C21H23FN4O3/c1-14(2)12-29-21-24-20(17-6-4-5-7-18(17)22)26(25-21)16-10-8-15(9-11-16)23-19(27)13-28-3/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyXCVJBVOAARKPLQ-UHFFFAOYSA-N
XLogP3.69
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide (CID 1026915) is N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(-n2nc(OCC(C)C)nc2-c2ccccc2F)cc1.
What is the InChIKey of N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
The InChIKey is XCVJBVOAARKPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-14(2)12-29-21-24-20(17-6-4-5-7-18(17)22)26(25-21)16-10-8-15(9-11-16)23-19(27)13-28-3/h4-11,14H,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 398.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 1026915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).