7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C21H18N4O2 — CID 167950195

IUPAC7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1(C)Cc2cccc(Oc3cc(-c4ccccc4)nc4ncnn34)c2O1
InChIInChI=1S/C21H18N4O2/c1-21(2)12-15-9-6-10-17(19(15)27-21)26-18-11-16(14-7-4-3-5-8-14)24-20-22-13-23-25(18)20/h3-11,13H,12H2,1-2H3
InChIKeyXBEGZRKAXPFSHM-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.30
Rot. Bonds3

About 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 167950195) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID167950195
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1(C)Cc2cccc(Oc3cc(-c4ccccc4)nc4ncnn34)c2O1
InChIInChI=1S/C21H18N4O2/c1-21(2)12-15-9-6-10-17(19(15)27-21)26-18-11-16(14-7-4-3-5-8-14)24-20-22-13-23-25(18)20/h3-11,13H,12H2,1-2H3
InChIKeyXBEGZRKAXPFSHM-UHFFFAOYSA-N
XLogP4.30
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 167950195) is 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is CC1(C)Cc2cccc(Oc3cc(-c4ccccc4)nc4ncnn34)c2O1.
What is the InChIKey of 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XBEGZRKAXPFSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-21(2)12-15-9-6-10-17(19(15)27-21)26-18-11-16(14-7-4-3-5-8-14)24-20-22-13-23-25(18)20/h3-11,13H,12H2,1-2H3.
What are the key properties of 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 358.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 167950195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).