4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile

C13H7ClFN5O — CID 107664697

IUPAC4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile
SMILESCc1c(Cl)nc2ncnn2c1Oc1ccc(C#N)cc1F
InChIInChI=1S/C13H7ClFN5O/c1-7-11(14)19-13-17-6-18-20(13)12(7)21-10-3-2-8(5-16)4-9(10)15/h2-4,6H,1H3
InChIKeyITZLBMQSSXSANV-UHFFFAOYSA-N
MW303.68 g/mol
LogP2.89
Rot. Bonds2

About 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile

4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile (PubChem CID 107664697) has the molecular formula C13H7ClFN5O and a molecular weight of 303.68 g/mol. Its IUPAC name is 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile
PubChem CID107664697
Molecular FormulaC13H7ClFN5O
Molecular Weight303.68 g/mol
Exact Mass303.03
IUPAC Name4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile
SMILESCc1c(Cl)nc2ncnn2c1Oc1ccc(C#N)cc1F
InChIInChI=1S/C13H7ClFN5O/c1-7-11(14)19-13-17-6-18-20(13)12(7)21-10-3-2-8(5-16)4-9(10)15/h2-4,6H,1H3
InChIKeyITZLBMQSSXSANV-UHFFFAOYSA-N
XLogP2.89
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile with MolForge

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Related Compounds

5-chloro-7-(3-fluoro-4-methylphenoxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 107169190
7-(3-bromo-5-fluorophenoxy)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103076016
4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile
CID 162659355
5-chloro-7-[(5-chloro-3-pyridinyl)oxy]-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103075998
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
3-fluoro-4-[5-methyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 107669781
4-(6-chloro-5-propylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
CID 107664674
5-chloro-7-cyclopentyloxy-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103075853
4-[(5-amino-3-chloro-2-pyridinyl)oxy]-3-fluorobenzonitrile
CID 114046415
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
4-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-3-fluorobenzonitrile
CID 107669785

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile (CID 107664697) is 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile is Cc1c(Cl)nc2ncnn2c1Oc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile?
The InChIKey is ITZLBMQSSXSANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN5O/c1-7-11(14)19-13-17-6-18-20(13)12(7)21-10-3-2-8(5-16)4-9(10)15/h2-4,6H,1H3.
What are the key properties of 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile?
4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile has a molecular weight of 303.68 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107664697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).