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

C25H22N4O — CID 3820431

IUPAC5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=CC(c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C25H22N4O/c1-18-7-9-20(10-8-18)23-15-24(29-25(28-23)26-17-27-29)21-11-13-22(14-12-21)30-16-19-5-3-2-4-6-19/h2-15,17,24H,16H2,1H3,(H,26,27,28)
InChIKeyDTGFCBAVGQFZMV-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.22
Rot. Bonds5

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

5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3820431) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3820431
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=CC(c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C25H22N4O/c1-18-7-9-20(10-8-18)23-15-24(29-25(28-23)26-17-27-29)21-11-13-22(14-12-21)30-16-19-5-3-2-4-6-19/h2-15,17,24H,16H2,1H3,(H,26,27,28)
InChIKeyDTGFCBAVGQFZMV-UHFFFAOYSA-N
XLogP5.22
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3820431) is 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2=CC(c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DTGFCBAVGQFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-18-7-9-20(10-8-18)23-15-24(29-25(28-23)26-17-27-29)21-11-13-22(14-12-21)30-16-19-5-3-2-4-6-19/h2-15,17,24H,16H2,1H3,(H,26,27,28).
What are the key properties of 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 394.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3820431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).