5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile

C16H12BrN5 — CID 133450924

IUPAC5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H12BrN5/c17-14-3-6-16(13(7-14)8-18)20-9-12-1-4-15(5-2-12)22-11-19-10-21-22/h1-7,10-11,20H,9H2
InChIKeyCLAJLKKWRNXPEK-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.51
Rot. Bonds4

About 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile

5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile (PubChem CID 133450924) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile
PubChem CID133450924
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC Name5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H12BrN5/c17-14-3-6-16(13(7-14)8-18)20-9-12-1-4-15(5-2-12)22-11-19-10-21-22/h1-7,10-11,20H,9H2
InChIKeyCLAJLKKWRNXPEK-UHFFFAOYSA-N
XLogP3.51
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-[[4-(1,2,4-triazol-1-yl)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

5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 82702421
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
3,5-dimethyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 87011517
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 82708679
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167896
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
CID 105357850
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile (CID 133450924) is 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile is N#Cc1cc(Br)ccc1NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile?
The InChIKey is CLAJLKKWRNXPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c17-14-3-6-16(13(7-14)8-18)20-9-12-1-4-15(5-2-12)22-11-19-10-21-22/h1-7,10-11,20H,9H2.
What are the key properties of 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile?
5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile has a molecular weight of 354.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133450924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).