5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C22H24N4O5 — CID 3756154

IUPAC5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)n3ncnc3N2)cc1OC
InChIInChI=1S/C22H24N4O5/c1-27-17-7-6-13(8-18(17)28-2)15-11-16(26-22(25-15)23-12-24-26)14-9-19(29-3)21(31-5)20(10-14)30-4/h6-12,16H,1-5H3,(H,23,24,25)
InChIKeyPPTMDIZKJZBSGT-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.38
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3756154) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3756154
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)n3ncnc3N2)cc1OC
InChIInChI=1S/C22H24N4O5/c1-27-17-7-6-13(8-18(17)28-2)15-11-16(26-22(25-15)23-12-24-26)14-9-19(29-3)21(31-5)20(10-14)30-4/h6-12,16H,1-5H3,(H,23,24,25)
InChIKeyPPTMDIZKJZBSGT-UHFFFAOYSA-N
XLogP3.38
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[Bis-(3-hydroxy-4-methoxyphenyl)methyl]-1H-[1,2,4]triazole
CID 24901651
1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 4725810
4-[(4-hydroxy-3-methoxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]-2-methoxyphenol
CID 24901652
7-(4-Methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662095
7-(4-Ethoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662176
7-(4-Methoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2999581
Butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3240974
5-(4-Methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3538133
7-(3,4,5-Trimethoxyphenyl)-5,6,7,12-tetrahydrobenz
CID 3236198
5-Phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4119443
(2-methoxy-5-{[4-methoxy-3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 11540334
1-butyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 666461

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3756154) is 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)n3ncnc3N2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PPTMDIZKJZBSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-27-17-7-6-13(8-18(17)28-2)15-11-16(26-22(25-15)23-12-24-26)14-9-19(29-3)21(31-5)20(10-14)30-4/h6-12,16H,1-5H3,(H,23,24,25).
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 424.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3756154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).