2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile

C13H9ClN6 — CID 102918740

IUPAC2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2cc(Cl)nc3ncnn23)cc1
InChIInChI=1S/C13H9ClN6/c14-11-7-12(20-13(19-11)16-8-17-20)18-10-3-1-9(2-4-10)5-6-15/h1-4,7-8,18H,5H2
InChIKeyYKJACIHVZCGIST-UHFFFAOYSA-N
MW284.71 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile

2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile (PubChem CID 102918740) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile
PubChem CID102918740
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2cc(Cl)nc3ncnn23)cc1
InChIInChI=1S/C13H9ClN6/c14-11-7-12(20-13(19-11)16-8-17-20)18-10-3-1-9(2-4-10)5-6-15/h1-4,7-8,18H,5H2
InChIKeyYKJACIHVZCGIST-UHFFFAOYSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 59014091
5-chloro-N-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918776
N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-6-amine
CID 107800243
5-chloro-N-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918268
5-chloro-N-(2,2-dimethylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918505
5-chloro-N-(2-chloro-5-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 107637055
N-(4-ethoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 743051
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)isoquinolin-5-amine
CID 102918485
3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol
CID 102918962
5-chloro-N-(2-cyclopropylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918943
5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile (CID 102918740) is 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile is N#CCc1ccc(Nc2cc(Cl)nc3ncnn23)cc1.
What is the InChIKey of 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile?
The InChIKey is YKJACIHVZCGIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c14-11-7-12(20-13(19-11)16-8-17-20)18-10-3-1-9(2-4-10)5-6-15/h1-4,7-8,18H,5H2.
What are the key properties of 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile?
2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile has a molecular weight of 284.71 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102918740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).