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

C16H15FN4 — CID 97338569

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESC[C@H](Nc1cccc(-c2ncn[nH]2)c1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4/c1-11(12-5-7-14(17)8-6-12)20-15-4-2-3-13(9-15)16-18-10-19-21-16/h2-11,20H,1H3,(H,18,19,21)/t11-/m0/s1
InChIKeyCVBYJKVUJLKPEA-NSHDSACASA-N
MW282.32 g/mol
LogP3.78
Rot. Bonds4

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 97338569) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID97338569
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESC[C@H](Nc1cccc(-c2ncn[nH]2)c1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4/c1-11(12-5-7-14(17)8-6-12)20-15-4-2-3-13(9-15)16-18-10-19-21-16/h2-11,20H,1H3,(H,18,19,21)/t11-/m0/s1
InChIKeyCVBYJKVUJLKPEA-NSHDSACASA-N
XLogP3.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43178604
5-(3-fluorophenyl)-1H-1,2,4-triazole
CID 53264352
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
CID 97342089
N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43692006
N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
CID 75497956
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
(2S)-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]propanamide
CID 129381815
(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol
CID 22853921
5-[4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazole
CID 175871608
5-(3-tert-butylphenyl)-1H-1,2,4-triazole
CID 58412583
N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
2,3,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136512861

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline (CID 97338569) is N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline is C[C@H](Nc1cccc(-c2ncn[nH]2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is CVBYJKVUJLKPEA-NSHDSACASA-N. The full InChI is InChI=1S/C16H15FN4/c1-11(12-5-7-14(17)8-6-12)20-15-4-2-3-13(9-15)16-18-10-19-21-16/h2-11,20H,1H3,(H,18,19,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 282.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 97338569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).