2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile

C13H8ClN7 — CID 62868994

IUPAC2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C13H8ClN7/c14-11-18-12(17-10-4-2-1-3-9(10)7-15)20-13(19-11)21-6-5-16-8-21/h1-6,8H,(H,17,18,19,20)
InChIKeyHVYQXYYNUDITJK-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.33
Rot. Bonds3

About 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile

2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile (PubChem CID 62868994) has the molecular formula C13H8ClN7 and a molecular weight of 297.71 g/mol. Its IUPAC name is 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile
PubChem CID62868994
Molecular FormulaC13H8ClN7
Molecular Weight297.71 g/mol
Exact Mass297.05
IUPAC Name2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C13H8ClN7/c14-11-18-12(17-10-4-2-1-3-9(10)7-15)20-13(19-11)21-6-5-16-8-21/h1-6,8H,(H,17,18,19,20)
InChIKeyHVYQXYYNUDITJK-UHFFFAOYSA-N
XLogP2.33
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile?
The IUPAC name of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile (CID 62868994) is 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile?
The canonical SMILES for 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile is N#Cc1ccccc1Nc1nc(Cl)nc(-n2ccnc2)n1.
What is the InChIKey of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile?
The InChIKey is HVYQXYYNUDITJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN7/c14-11-18-12(17-10-4-2-1-3-9(10)7-15)20-13(19-11)21-6-5-16-8-21/h1-6,8H,(H,17,18,19,20).
What are the key properties of 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile?
2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile has a molecular weight of 297.71 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)amino]benzonitrile is sourced from PubChem (CID 62868994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).