methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C21H20N4O2 — CID 4188896

IUPACmethyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)cc1
InChIInChI=1S/C21H20N4O2/c1-13-4-5-17(10-14(13)2)18-11-19(25-21(24-18)22-12-23-25)15-6-8-16(9-7-15)20(26)27-3/h4-12,19H,1-3H3,(H,22,23,24)
InChIKeyAWDKCRUDAUZCIZ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.74
Rot. Bonds3

About methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 4188896) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID4188896
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namemethyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)cc1
InChIInChI=1S/C21H20N4O2/c1-13-4-5-17(10-14(13)2)18-11-19(25-21(24-18)22-12-23-25)15-6-8-16(9-7-15)20(26)27-3/h4-12,19H,1-3H3,(H,22,23,24)
InChIKeyAWDKCRUDAUZCIZ-UHFFFAOYSA-N
XLogP3.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 4188896) is methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)cc1.
What is the InChIKey of methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is AWDKCRUDAUZCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-4-5-17(10-14(13)2)18-11-19(25-21(24-18)22-12-23-25)15-6-8-16(9-7-15)20(26)27-3/h4-12,19H,1-3H3,(H,22,23,24).
What are the key properties of methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 360.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 4188896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).