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

C22H22N4O3 — CID 141227150

IUPAC5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol
SMILESCCC(C)Oc1ccc(-c2cnc3nncn3c2-c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C22H22N4O3/c1-4-14(2)29-17-9-10-18(20(27)11-17)19-12-23-22-25-24-13-26(22)21(19)15-5-7-16(28-3)8-6-15/h5-14,27H,4H2,1-3H3
InChIKeyFNMPPLTVMXHJGY-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.35
Rot. Bonds6

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

5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol (PubChem CID 141227150) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol.

Molecular Properties

Compound Name5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol
PubChem CID141227150
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol
SMILESCCC(C)Oc1ccc(-c2cnc3nncn3c2-c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C22H22N4O3/c1-4-14(2)29-17-9-10-18(20(27)11-17)19-12-23-22-25-24-13-26(22)21(19)15-5-7-16(28-3)8-6-15/h5-14,27H,4H2,1-3H3
InChIKeyFNMPPLTVMXHJGY-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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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol?
The IUPAC name of 5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol (CID 141227150) is 5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol.
What is the SMILES notation for 5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol?
The canonical SMILES for 5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol is CCC(C)Oc1ccc(-c2cnc3nncn3c2-c2ccc(OC)cc2)c(O)c1.
What is the InChIKey of 5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol?
The InChIKey is FNMPPLTVMXHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-14(2)29-17-9-10-18(20(27)11-17)19-12-23-22-25-24-13-26(22)21(19)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-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol?
5-butan-2-yloxy-2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-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-[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl]phenol is sourced from PubChem (CID 141227150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).