5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol

C22H22N4O3 — CID 135858207

IUPAC5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol
SMILESCCC(C)Oc1ccc(-c2nc3nncn3cc2-c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C22H22N4O3/c1-4-14(2)29-17-9-10-18(20(27)11-17)21-19(12-26-13-23-25-22(26)24-21)15-5-7-16(28-3)8-6-15/h5-14,27H,4H2,1-3H3
InChIKeyCZOTZNNHKJKVGJ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.35
Rot. Bonds6

About 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol

5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol (PubChem CID 135858207) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol.

Molecular Properties

Compound Name5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol
PubChem CID135858207
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol
SMILESCCC(C)Oc1ccc(-c2nc3nncn3cc2-c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C22H22N4O3/c1-4-14(2)29-17-9-10-18(20(27)11-17)21-19(12-26-13-23-25-22(26)24-21)15-5-7-16(28-3)8-6-15/h5-14,27H,4H2,1-3H3
InChIKeyCZOTZNNHKJKVGJ-UHFFFAOYSA-N
XLogP4.35
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methoxy-2-[6-[4-methoxy-3,5-di(propan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol
CID 135858209
5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol
CID 141227150
5-methoxy-2-[3-(4-methoxyphenyl)pyrimido[1,2-a]benzimidazol-2-yl]phenol
CID 141255708
2-[3-(4-hydroxyphenyl)pyrimido[1,2-a]benzimidazol-2-yl]-5-methoxyphenol
CID 141255709
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxobutan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]butanoate
CID 169156362
7-butan-2-yloxynaphthalen-2-ol
CID 43143670
5-methoxy-2-[3-(4-methoxyphenyl)pyrimido[1,2-a]benzimidazol-2-yl]benzene-1,3-diol
CID 141255693
3-ethyl-4-(4-methoxyphenyl)-1-methylpyrazole
CID 70834828
5-butan-2-yloxy-2-benzofuran-1,3-dione
CID 139672180
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
2-[3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)phenyl]-5-methoxyphenol
CID 20730822

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
The IUPAC name of 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol (CID 135858207) is 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol.
What is the SMILES notation for 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
The canonical SMILES for 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol is CCC(C)Oc1ccc(-c2nc3nncn3cc2-c2ccc(OC)cc2)c(O)c1.
What is the InChIKey of 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
The InChIKey is CZOTZNNHKJKVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-14(2)29-17-9-10-18(20(27)11-17)21-19(12-26-13-23-25-22(26)24-21)15-5-7-16(28-3)8-6-15/h5-14,27H,4H2,1-3H3.
What are the key properties of 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol?
5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol has a molecular weight of 390.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-2-[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]phenol is sourced from PubChem (CID 135858207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).