benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H22N4O3 — CID 135593059

IUPACbenzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(O)cc2)n2nc(-c3ccccc3)nc2N1
InChIInChI=1S/C26H22N4O3/c1-17-22(25(32)33-16-18-8-4-2-5-9-18)23(19-12-14-21(31)15-13-19)30-26(27-17)28-24(29-30)20-10-6-3-7-11-20/h2-15,23,31H,16H2,1H3,(H,27,28,29)
InChIKeyNLPLDLGXTUPMBX-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.68
Rot. Bonds5

About benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135593059) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135593059
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Namebenzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(O)cc2)n2nc(-c3ccccc3)nc2N1
InChIInChI=1S/C26H22N4O3/c1-17-22(25(32)33-16-18-8-4-2-5-9-18)23(19-12-14-21(31)15-13-19)30-26(27-17)28-24(29-30)20-10-6-3-7-11-20/h2-15,23,31H,16H2,1H3,(H,27,28,29)
InChIKeyNLPLDLGXTUPMBX-UHFFFAOYSA-N
XLogP4.68
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (7S)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135884910
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135875417
benzyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790854
(7R)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192660
ethyl 7-(4-ethylphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135779307
benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135881940
ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845957
2-(4-ethoxyphenyl)-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759302
ethyl 2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135856185
2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135710022
benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135593059) is benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(O)cc2)n2nc(-c3ccccc3)nc2N1.
What is the InChIKey of benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NLPLDLGXTUPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-17-22(25(32)33-16-18-8-4-2-5-9-18)23(19-12-14-21(31)15-13-19)30-26(27-17)28-24(29-30)20-10-6-3-7-11-20/h2-15,23,31H,16H2,1H3,(H,27,28,29).
What are the key properties of benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135593059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).