2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile

C17H14FN5 — CID 95152949

IUPAC2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
SMILESC[C@@H](Nc1cccc(F)c1C#N)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H14FN5/c1-12(22-17-4-2-3-16(18)15(17)9-19)13-5-7-14(8-6-13)23-11-20-10-21-23/h2-8,10-12,22H,1H3/t12-/m1/s1
InChIKeyFPPHKPPDOKKWQQ-GFCCVEGCSA-N
MW307.33 g/mol
LogP3.45
Rot. Bonds4

About 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile

2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile (PubChem CID 95152949) has the molecular formula C17H14FN5 and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
PubChem CID95152949
Molecular FormulaC17H14FN5
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC Name2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
SMILESC[C@@H](Nc1cccc(F)c1C#N)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H14FN5/c1-12(22-17-4-2-3-16(18)15(17)9-19)13-5-7-14(8-6-13)23-11-20-10-21-23/h2-8,10-12,22H,1H3/t12-/m1/s1
InChIKeyFPPHKPPDOKKWQQ-GFCCVEGCSA-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

Analyze 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
5-fluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
CID 97129414
2,6-difluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815109
5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 97088925
4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide
CID 33482623
2-fluoro-6-[1-(2-hydroxyphenyl)ethylamino]benzonitrile
CID 43580283
4-chloro-2-phenyl-5-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylamino]pyridazin-3-one
CID 78805465
5-chloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088603
5-chloro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088604
N-[1-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61166360
2-fluoro-6-(1-thiophen-2-ylethylamino)benzonitrile
CID 43399529
4-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200672

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile (CID 95152949) is 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile is C[C@@H](Nc1cccc(F)c1C#N)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
The InChIKey is FPPHKPPDOKKWQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H14FN5/c1-12(22-17-4-2-3-16(18)15(17)9-19)13-5-7-14(8-6-13)23-11-20-10-21-23/h2-8,10-12,22H,1H3/t12-/m1/s1.
What are the key properties of 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile?
2-fluoro-6-[[(1R)-1-[4-(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 2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile is sourced from PubChem (CID 95152949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).