5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile

C17H20FN5O — CID 96512417

IUPAC5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile
SMILESCC(C)c1n[nH]c([C@@H]2CN(Cc3ccc(F)cc3C#N)CCO2)n1
InChIInChI=1S/C17H20FN5O/c1-11(2)16-20-17(22-21-16)15-10-23(5-6-24-15)9-12-3-4-14(18)7-13(12)8-19/h3-4,7,11,15H,5-6,9-10H2,1-2H3,(H,20,21,22)/t15-/m0/s1
InChIKeyQDRKMYQZUSCCMK-HNNXBMFYSA-N
MW329.38 g/mol
LogP2.51
Rot. Bonds4

About 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile

5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile (PubChem CID 96512417) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile
PubChem CID96512417
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile
SMILESCC(C)c1n[nH]c([C@@H]2CN(Cc3ccc(F)cc3C#N)CCO2)n1
InChIInChI=1S/C17H20FN5O/c1-11(2)16-20-17(22-21-16)15-10-23(5-6-24-15)9-12-3-4-14(18)7-13(12)8-19/h3-4,7,11,15H,5-6,9-10H2,1-2H3,(H,20,21,22)/t15-/m0/s1
InChIKeyQDRKMYQZUSCCMK-HNNXBMFYSA-N
XLogP2.51
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile (CID 96512417) is 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile is CC(C)c1n[nH]c([C@@H]2CN(Cc3ccc(F)cc3C#N)CCO2)n1.
What is the InChIKey of 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile?
The InChIKey is QDRKMYQZUSCCMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-11(2)16-20-17(22-21-16)15-10-23(5-6-24-15)9-12-3-4-14(18)7-13(12)8-19/h3-4,7,11,15H,5-6,9-10H2,1-2H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile?
5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 96512417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).