1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one

C26H27N5O — CID 58459862

IUPAC1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1
InChIInChI=1S/C26H27N5O/c1-17(2)26-29-16-30-31(26)23-13-21(20-7-5-18(3)6-8-20)12-22(14-23)25(32)11-19(4)24-15-27-9-10-28-24/h5-10,12-17,19H,11H2,1-4H3
InChIKeyGHQVPIDNNSLUER-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.53
Rot. Bonds7

About 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one

1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one (PubChem CID 58459862) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one
PubChem CID58459862
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1
InChIInChI=1S/C26H27N5O/c1-17(2)26-29-16-30-31(26)23-13-21(20-7-5-18(3)6-8-20)12-22(14-23)25(32)11-19(4)24-15-27-9-10-28-24/h5-10,12-17,19H,11H2,1-4H3
InChIKeyGHQVPIDNNSLUER-UHFFFAOYSA-N
XLogP5.53
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
7-(5-Methylimidazo[1,5-b]pyridazin-7-yl)-1-phenyl-1-heptanone
CID 455577
Imidazopyridazin 1
CID 5459373
4-[3-Azanyl-6-[1-Methyl-5-(1-Phenylcyclopropyl)-1,2,4-Triazol-3-Yl]pyrazin-2-Yl]benzamide
CID 126480574
7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455585
7-[5-Methyl-2-(triazol-1-yl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-heptan-1-one
CID 455588
7-[2-(5-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455591
7-[2-(4-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455592
7-[2-(2-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455593
3-[(6-Benzoyl-5-Methylpyrrolo[2,1-F][1,2,4]triazin-4-Yl)amino]-N-Cyclopropyl-4-Methylbenzamide
CID 10048045
1-[3-(4-Amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea
CID 16739794
7-(5-Methyl-2-pyrazol-1-yl-imidazo[1,5-b]pyridazin-7-yl)-1-phenyl-heptan-1-one
CID 455586

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one?
The IUPAC name of 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one (CID 58459862) is 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one.
What is the SMILES notation for 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one?
The canonical SMILES for 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one?
The InChIKey is GHQVPIDNNSLUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-17(2)26-29-16-30-31(26)23-13-21(20-7-5-18(3)6-8-20)12-22(14-23)25(32)11-19(4)24-15-27-9-10-28-24/h5-10,12-17,19H,11H2,1-4H3.
What are the key properties of 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one?
1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one has a molecular weight of 425.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one is sourced from PubChem (CID 58459862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).