6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine

C24H18N4O3 — CID 69201592

IUPAC6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(Oc3ccccc3)nc3ncnn3c2Oc2ccccc2)cc1
InChIInChI=1S/C24H18N4O3/c1-29-18-14-12-17(13-15-18)21-22(30-19-8-4-2-5-9-19)27-24-25-16-26-28(24)23(21)31-20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyKQZDAGIBSPTUTC-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.38
Rot. Bonds6

About 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine

6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 69201592) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID69201592
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(Oc3ccccc3)nc3ncnn3c2Oc2ccccc2)cc1
InChIInChI=1S/C24H18N4O3/c1-29-18-14-12-17(13-15-18)21-22(30-19-8-4-2-5-9-19)27-24-25-16-26-28(24)23(21)31-20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyKQZDAGIBSPTUTC-UHFFFAOYSA-N
XLogP5.38
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine (CID 69201592) is 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2c(Oc3ccccc3)nc3ncnn3c2Oc2ccccc2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KQZDAGIBSPTUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-29-18-14-12-17(13-15-18)21-22(30-19-8-4-2-5-9-19)27-24-25-16-26-28(24)23(21)31-20-10-6-3-7-11-20/h2-16H,1H3.
What are the key properties of 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine?
6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 410.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 69201592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).