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

C21H22N4O3 — CID 4159122

IUPAC5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C21H22N4O3/c1-13-5-7-14(8-6-13)16-11-17(25-21(24-16)22-12-23-25)15-9-18(26-2)20(28-4)19(10-15)27-3/h5-12,17H,1-4H3,(H,22,23,24)
InChIKeyJTVYIZHEIZQWDP-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.67
Rot. Bonds5

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

5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4159122) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4159122
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C21H22N4O3/c1-13-5-7-14(8-6-13)16-11-17(25-21(24-16)22-12-23-25)15-9-18(26-2)20(28-4)19(10-15)27-3/h5-12,17H,1-4H3,(H,22,23,24)
InChIKeyJTVYIZHEIZQWDP-UHFFFAOYSA-N
XLogP3.67
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 4725810
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
5-(1,3-Benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3239082
5-(3-Methoxyphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3239819

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4159122) is 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc(OC)c1OC.
What is the InChIKey of 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JTVYIZHEIZQWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-5-7-14(8-6-13)16-11-17(25-21(24-16)22-12-23-25)15-9-18(26-2)20(28-4)19(10-15)27-3/h5-12,17H,1-4H3,(H,22,23,24).
What are the key properties of 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 378.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4159122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).