3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile

C19H21N5 — CID 69408588

IUPAC3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile
SMILESCCC(C)Cc1c(-c2ccc(C#N)cc2C)c(C)nc2ncnn12
InChIInChI=1S/C19H21N5/c1-5-12(2)8-17-18(14(4)23-19-21-11-22-24(17)19)16-7-6-15(10-20)9-13(16)3/h6-7,9,11-12H,5,8H2,1-4H3
InChIKeyIMPQYOJNXCPZGN-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.87
Rot. Bonds4

About 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile

3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile (PubChem CID 69408588) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile
PubChem CID69408588
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile
SMILESCCC(C)Cc1c(-c2ccc(C#N)cc2C)c(C)nc2ncnn12
InChIInChI=1S/C19H21N5/c1-5-12(2)8-17-18(14(4)23-19-21-11-22-24(17)19)16-7-6-15(10-20)9-13(16)3/h6-7,9,11-12H,5,8H2,1-4H3
InChIKeyIMPQYOJNXCPZGN-UHFFFAOYSA-N
XLogP3.87
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile (CID 69408588) is 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile is CCC(C)Cc1c(-c2ccc(C#N)cc2C)c(C)nc2ncnn12.
What is the InChIKey of 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile?
The InChIKey is IMPQYOJNXCPZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-5-12(2)8-17-18(14(4)23-19-21-11-22-24(17)19)16-7-6-15(10-20)9-13(16)3/h6-7,9,11-12H,5,8H2,1-4H3.
What are the key properties of 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile?
3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 69408588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).