4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile

C22H19N5 — CID 53258367

IUPAC4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2cnc3nnc(-c4ccc(C#N)cc4)n3c2)cc1
InChIInChI=1S/C22H19N5/c1-22(2,3)19-10-8-16(9-11-19)18-13-24-21-26-25-20(27(21)14-18)17-6-4-15(12-23)5-7-17/h4-11,13-14H,1-3H3
InChIKeyLXPYZUXYOXDMTG-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.63
Rot. Bonds2

About 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile

4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile (PubChem CID 53258367) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile
PubChem CID53258367
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2cnc3nnc(-c4ccc(C#N)cc4)n3c2)cc1
InChIInChI=1S/C22H19N5/c1-22(2,3)19-10-8-16(9-11-19)18-13-24-21-26-25-20(27(21)14-18)17-6-4-15(12-23)5-7-17/h4-11,13-14H,1-3H3
InChIKeyLXPYZUXYOXDMTG-UHFFFAOYSA-N
XLogP4.63
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
CID 10249248
4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzonitrile
CID 83394379
4-(7-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzonitrile
CID 43144435
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
5-(4-tert-butylphenyl)-1,2-dimethylimidazole
CID 155445809
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064
4-(4-tert-butylphenyl)-1-ethylpyrazole
CID 126653145
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile (CID 53258367) is 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile is CC(C)(C)c1ccc(-c2cnc3nnc(-c4ccc(C#N)cc4)n3c2)cc1.
What is the InChIKey of 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile?
The InChIKey is LXPYZUXYOXDMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-22(2,3)19-10-8-16(9-11-19)18-13-24-21-26-25-20(27(21)14-18)17-6-4-15(12-23)5-7-17/h4-11,13-14H,1-3H3.
What are the key properties of 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile?
4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-tert-butylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 53258367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).