(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine

C16H21FN4O — CID 96996960

IUPAC(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine
SMILESCCc1nc([C@@H]2CN([C@@H](C)c3ccccc3F)CCO2)n[nH]1
InChIInChI=1S/C16H21FN4O/c1-3-15-18-16(20-19-15)14-10-21(8-9-22-14)11(2)12-6-4-5-7-13(12)17/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19,20)/t11-,14-/m0/s1
InChIKeyCRAGUMZLVORVDV-FZMZJTMJSA-N
MW304.37 g/mol
LogP2.64
Rot. Bonds4

About (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine

(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine (PubChem CID 96996960) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine.

Molecular Properties

Compound Name(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine
PubChem CID96996960
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine
SMILESCCc1nc([C@@H]2CN([C@@H](C)c3ccccc3F)CCO2)n[nH]1
InChIInChI=1S/C16H21FN4O/c1-3-15-18-16(20-19-15)14-10-21(8-9-22-14)11(2)12-6-4-5-7-13(12)17/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19,20)/t11-,14-/m0/s1
InChIKeyCRAGUMZLVORVDV-FZMZJTMJSA-N
XLogP2.64
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine?
The IUPAC name of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine (CID 96996960) is (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine.
What is the SMILES notation for (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine?
The canonical SMILES for (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine is CCc1nc([C@@H]2CN([C@@H](C)c3ccccc3F)CCO2)n[nH]1.
What is the InChIKey of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine?
The InChIKey is CRAGUMZLVORVDV-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-3-15-18-16(20-19-15)14-10-21(8-9-22-14)11(2)12-6-4-5-7-13(12)17/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19,20)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine?
(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine has a molecular weight of 304.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1S)-1-(2-fluorophenyl)ethyl]morpholine is sourced from PubChem (CID 96996960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).