4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile

C16H10ClN7 — CID 137363420

IUPAC4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1
InChIInChI=1S/C16H10ClN7/c17-16-21-15(13-2-1-7-24(13)22-16)20-14-9-23(10-19-14)12-5-3-11(8-18)4-6-12/h1-7,9-10H,(H,20,21,22)
InChIKeyAGCYGBIJPZRVLF-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.18
Rot. Bonds3

About 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile

4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile (PubChem CID 137363420) has the molecular formula C16H10ClN7 and a molecular weight of 335.76 g/mol. Its IUPAC name is 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile
PubChem CID137363420
Molecular FormulaC16H10ClN7
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1
InChIInChI=1S/C16H10ClN7/c17-16-21-15(13-2-1-7-24(13)22-16)20-14-9-23(10-19-14)12-5-3-11(8-18)4-6-12/h1-7,9-10H,(H,20,21,22)
InChIKeyAGCYGBIJPZRVLF-UHFFFAOYSA-N
XLogP3.18
TPSA83.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile (CID 137363420) is 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile is N#Cc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1.
What is the InChIKey of 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile?
The InChIKey is AGCYGBIJPZRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN7/c17-16-21-15(13-2-1-7-24(13)22-16)20-14-9-23(10-19-14)12-5-3-11(8-18)4-6-12/h1-7,9-10H,(H,20,21,22).
What are the key properties of 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile?
4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile has a molecular weight of 335.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzonitrile is sourced from PubChem (CID 137363420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).