3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile

C12H7IN6O2 — CID 66282138

IUPAC3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESN#Cc1cc(N)c(Oc2cc3n[nH]c(=O)n3cn2)c(I)c1
InChIInChI=1S/C12H7IN6O2/c13-7-1-6(4-14)2-8(15)11(7)21-10-3-9-17-18-12(20)19(9)5-16-10/h1-3,5H,15H2,(H,18,20)
InChIKeyLKRMLOSGVGSTLX-UHFFFAOYSA-N
MW394.13 g/mol
LogP1.27
Rot. Bonds2

About 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile

3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (PubChem CID 66282138) has the molecular formula C12H7IN6O2 and a molecular weight of 394.13 g/mol. Its IUPAC name is 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
PubChem CID66282138
Molecular FormulaC12H7IN6O2
Molecular Weight394.13 g/mol
Exact Mass393.97
IUPAC Name3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile
SMILESN#Cc1cc(N)c(Oc2cc3n[nH]c(=O)n3cn2)c(I)c1
InChIInChI=1S/C12H7IN6O2/c13-7-1-6(4-14)2-8(15)11(7)21-10-3-9-17-18-12(20)19(9)5-16-10/h1-3,5H,15H2,(H,18,20)
InChIKeyLKRMLOSGVGSTLX-UHFFFAOYSA-N
XLogP1.27
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The IUPAC name of 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile (CID 66282138) is 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is N#Cc1cc(N)c(Oc2cc3n[nH]c(=O)n3cn2)c(I)c1.
What is the InChIKey of 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
The InChIKey is LKRMLOSGVGSTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IN6O2/c13-7-1-6(4-14)2-8(15)11(7)21-10-3-9-17-18-12(20)19(9)5-16-10/h1-3,5H,15H2,(H,18,20).
What are the key properties of 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile?
3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile has a molecular weight of 394.13 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzonitrile is sourced from PubChem (CID 66282138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).