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

C22H24N4O3 — CID 4185066

IUPAC5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC
InChIInChI=1S/C22H24N4O3/c1-13-6-7-15(10-14(13)2)17-11-18(26-22(25-17)23-12-24-26)16-8-9-19(27-3)21(29-5)20(16)28-4/h6-12,18H,1-5H3,(H,23,24,25)
InChIKeyWNXDVMGTRCOJRQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.98
Rot. Bonds5

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

5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4185066) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4185066
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC
InChIInChI=1S/C22H24N4O3/c1-13-6-7-15(10-14(13)2)17-11-18(26-22(25-17)23-12-24-26)16-8-9-19(27-3)21(29-5)20(16)28-4/h6-12,18H,1-5H3,(H,23,24,25)
InChIKeyWNXDVMGTRCOJRQ-UHFFFAOYSA-N
XLogP3.98
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4185066) is 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC.
What is the InChIKey of 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WNXDVMGTRCOJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-6-7-15(10-14(13)2)17-11-18(26-22(25-17)23-12-24-26)16-8-9-19(27-3)21(29-5)20(16)28-4/h6-12,18H,1-5H3,(H,23,24,25).
What are the key properties of 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 392.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4185066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).