5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile

C17H14FN5 — CID 97088925

IUPAC5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
SMILESC[C@H](Nc1ccc(F)cc1C#N)c1cccc(-n2cncn2)c1
InChIInChI=1S/C17H14FN5/c1-12(22-17-6-5-15(18)7-14(17)9-19)13-3-2-4-16(8-13)23-11-20-10-21-23/h2-8,10-12,22H,1H3/t12-/m0/s1
InChIKeyIDWIOJXZDLERSY-LBPRGKRZSA-N
MW307.33 g/mol
LogP3.45
Rot. Bonds4

About 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile

5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile (PubChem CID 97088925) has the molecular formula C17H14FN5 and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
PubChem CID97088925
Molecular FormulaC17H14FN5
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC Name5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
SMILESC[C@H](Nc1ccc(F)cc1C#N)c1cccc(-n2cncn2)c1
InChIInChI=1S/C17H14FN5/c1-12(22-17-6-5-15(18)7-14(17)9-19)13-3-2-4-16(8-13)23-11-20-10-21-23/h2-8,10-12,22H,1H3/t12-/m0/s1
InChIKeyIDWIOJXZDLERSY-LBPRGKRZSA-N
XLogP3.45
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile (CID 97088925) is 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile is C[C@H](Nc1ccc(F)cc1C#N)c1cccc(-n2cncn2)c1.
What is the InChIKey of 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
The InChIKey is IDWIOJXZDLERSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14FN5/c1-12(22-17-6-5-15(18)7-14(17)9-19)13-3-2-4-16(8-13)23-11-20-10-21-23/h2-8,10-12,22H,1H3/t12-/m0/s1.
What are the key properties of 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile has a molecular weight of 307.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile is sourced from PubChem (CID 97088925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).