5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide

C21H21FN4O2 — CID 86881413

IUPAC5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCC(COc1ccc(F)cc1)NC(=O)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21FN4O2/c1-14(13-28-18-11-9-16(22)10-12-18)23-21(27)19-24-20(15-7-8-15)26(25-19)17-5-3-2-4-6-17/h2-6,9-12,14-15H,7-8,13H2,1H3,(H,23,27)
InChIKeyDBUNUXBQFJGIPI-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.48
Rot. Bonds7

About 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 86881413) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID86881413
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCC(COc1ccc(F)cc1)NC(=O)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21FN4O2/c1-14(13-28-18-11-9-16(22)10-12-18)23-21(27)19-24-20(15-7-8-15)26(25-19)17-5-3-2-4-6-17/h2-6,9-12,14-15H,7-8,13H2,1H3,(H,23,27)
InChIKeyDBUNUXBQFJGIPI-UHFFFAOYSA-N
XLogP3.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide (CID 86881413) is 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is CC(COc1ccc(F)cc1)NC(=O)c1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is DBUNUXBQFJGIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14(13-28-18-11-9-16(22)10-12-18)23-21(27)19-24-20(15-7-8-15)26(25-19)17-5-3-2-4-6-17/h2-6,9-12,14-15H,7-8,13H2,1H3,(H,23,27).
What are the key properties of 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86881413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).