3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile

C13H9ClN6 — CID 102918795

IUPAC3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1cc(Cl)nc2ncnn12
InChIInChI=1S/C13H9ClN6/c1-19(10-4-2-3-9(5-10)7-15)12-6-11(14)18-13-16-8-17-20(12)13/h2-6,8H,1H3
InChIKeyWDZJJTHHZWAHLS-UHFFFAOYSA-N
MW284.71 g/mol
LogP2.42
Rot. Bonds2

About 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile

3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile (PubChem CID 102918795) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile
PubChem CID102918795
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1cc(Cl)nc2ncnn12
InChIInChI=1S/C13H9ClN6/c1-19(10-4-2-3-9(5-10)7-15)12-6-11(14)18-13-16-8-17-20(12)13/h2-6,8H,1H3
InChIKeyWDZJJTHHZWAHLS-UHFFFAOYSA-N
XLogP2.42
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile
CID 102918258
5-chloro-N-cyclobutyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919185
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
CID 102715859
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-ethylamino]propanenitrile
CID 102918635
5-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918526
5-chloro-N-methyl-N-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918479
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
3-[methyl-(1-methylimidazol-2-yl)amino]benzonitrile
CID 62981408
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
3-chloro-6-(3-cyano-N-methylanilino)pyridine-2-carboxylic acid
CID 62982531

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile?
The IUPAC name of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile (CID 102918795) is 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile is CN(c1cccc(C#N)c1)c1cc(Cl)nc2ncnn12.
What is the InChIKey of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile?
The InChIKey is WDZJJTHHZWAHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c1-19(10-4-2-3-9(5-10)7-15)12-6-11(14)18-13-16-8-17-20(12)13/h2-6,8H,1H3.
What are the key properties of 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile?
3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile has a molecular weight of 284.71 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile is sourced from PubChem (CID 102918795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).