2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide

C21H21FN4O2 — CID 58011981

IUPAC2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)Cn1nc(-c2ccccc2F)n(C2CC2)c1=O)c1ccccc1
InChIInChI=1S/C21H21FN4O2/c1-14(15-7-3-2-4-8-15)23-19(27)13-25-21(28)26(16-11-12-16)20(24-25)17-9-5-6-10-18(17)22/h2-10,14,16H,11-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyDLOSXDXVLKUDJW-AWEZNQCLSA-N
MW380.42 g/mol
LogP3.06
Rot. Bonds6

About 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide

2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 58011981) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID58011981
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)Cn1nc(-c2ccccc2F)n(C2CC2)c1=O)c1ccccc1
InChIInChI=1S/C21H21FN4O2/c1-14(15-7-3-2-4-8-15)23-19(27)13-25-21(28)26(16-11-12-16)20(24-25)17-9-5-6-10-18(17)22/h2-10,14,16H,11-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyDLOSXDXVLKUDJW-AWEZNQCLSA-N
XLogP3.06
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 58011981) is 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)Cn1nc(-c2ccccc2F)n(C2CC2)c1=O)c1ccccc1.
What is the InChIKey of 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is DLOSXDXVLKUDJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14(15-7-3-2-4-8-15)23-19(27)13-25-21(28)26(16-11-12-16)20(24-25)17-9-5-6-10-18(17)22/h2-10,14,16H,11-13H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 380.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-(2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 58011981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).