3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile

C13H9N5 — CID 105495917

IUPAC3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCc1ccc(-c2nnn3cc(C#N)cnc23)cc1
InChIInChI=1S/C13H9N5/c1-9-2-4-11(5-3-9)12-13-15-7-10(6-14)8-18(13)17-16-12/h2-5,7-8H,1H3
InChIKeySHIODVYYFSWBEH-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.97
Rot. Bonds1

About 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile

3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 105495917) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID105495917
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCc1ccc(-c2nnn3cc(C#N)cnc23)cc1
InChIInChI=1S/C13H9N5/c1-9-2-4-11(5-3-9)12-13-15-7-10(6-14)8-18(13)17-16-12/h2-5,7-8H,1H3
InChIKeySHIODVYYFSWBEH-UHFFFAOYSA-N
XLogP1.97
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclobutyltriazolo[1,5-a]pyrimidine-6-carbonitrile
CID 105452012
1-(4-methylphenyl)pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 115040096
2-methyl-3-propylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 169223310
6-cyano-3-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 130047318
triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 89258279
4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 59152093
4-(4-cyanophenyl)-5-methylpyrimidine-2-carboxamide
CID 156843133
2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile
CID 123801762
4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 166828277
4-(2-amino-5-methylpyrimidin-4-yl)benzonitrile
CID 68627082
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 105495917) is 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile is Cc1ccc(-c2nnn3cc(C#N)cnc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is SHIODVYYFSWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c1-9-2-4-11(5-3-9)12-13-15-7-10(6-14)8-18(13)17-16-12/h2-5,7-8H,1H3.
What are the key properties of 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile?
3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 105495917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).