5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile

C17H14FN5 — CID 71978250

IUPAC5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H14FN5/c18-16-5-6-17(15(7-16)8-19)21-9-13-1-3-14(4-2-13)10-23-12-20-11-22-23/h1-7,11-12,21H,9-10H2
InChIKeyJRSHMPLXZNFIQN-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.95
Rot. Bonds5

About 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile

5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile (PubChem CID 71978250) has the molecular formula C17H14FN5 and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile
PubChem CID71978250
Molecular FormulaC17H14FN5
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC Name5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H14FN5/c18-16-5-6-17(15(7-16)8-19)21-9-13-1-3-14(4-2-13)10-23-12-20-11-22-23/h1-7,11-12,21H,9-10H2
InChIKeyJRSHMPLXZNFIQN-UHFFFAOYSA-N
XLogP2.95
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]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

N-{4-[(4-methylbenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851516
4-[(7R)-2-(ethylamino)-6-isocyano-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
CID 58032614
N-{4-[(4-fluorobenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851518
3-[3,5-Bis(trifluoromethyl)phenyl]-1-[(4-cyanophenyl)methyl]-1-(1,2,4-triazol-4-yl)urea
CID 145962216
4-[(E)-4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-1-enyl]benzonitrile
CID 10829346
[2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
CID 4913133
4-[5-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2920957
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
CID 6482019
4-[(E)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)prop-1-enyl]benzonitrile
CID 10662269
4-[[4-Methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile
CID 33012052
Phenyl-[4-(1-[1,2,4]triazol-1-yl-ethyl)-phenyl]-amine
CID 44569168
1-[(4-Cyanophenyl)methyl]-3-phenyl-1-(1,2,4-triazol-4-yl)urea
CID 145962248

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile (CID 71978250) is 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile is N#Cc1cc(F)ccc1NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile?
The InChIKey is JRSHMPLXZNFIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5/c18-16-5-6-17(15(7-16)8-19)21-9-13-1-3-14(4-2-13)10-23-12-20-11-22-23/h1-7,11-12,21H,9-10H2.
What are the key properties of 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile?
5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile has a molecular weight of 307.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 71978250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).