N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

C21H19N5O2 — CID 110618114

IUPACN-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESO=C(NCCCc1ccc(O)cc1)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C21H19N5O2/c27-18-10-4-15(5-11-18)3-1-12-22-20(28)17-8-6-16(7-9-17)19-24-25-21-23-13-2-14-26(19)21/h2,4-11,13-14,27H,1,3,12H2,(H,22,28)
InChIKeyOSIKWADTXCAJJT-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.86
Rot. Bonds6

About N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (PubChem CID 110618114) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
PubChem CID110618114
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESO=C(NCCCc1ccc(O)cc1)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C21H19N5O2/c27-18-10-4-15(5-11-18)3-1-12-22-20(28)17-8-6-16(7-9-17)19-24-25-21-23-13-2-14-26(19)21/h2,4-11,13-14,27H,1,3,12H2,(H,22,28)
InChIKeyOSIKWADTXCAJJT-UHFFFAOYSA-N
XLogP2.86
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
CID 44576884
N-cyclopropyl-4-[3-(4-hydroxyphenyl) imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 137001364
N-[6-(4-hydroxy-3,5-dimethylphenyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]Benzamide
CID 150040152
N-(2-dimethylamino-ethyl)-4-[3-(3-hydroxyphenyl) imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 135316032
N-(2-hydroxyethyl)-4-[3-(4-hydroxyphenyl) imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 137120109
N-[2-(dimethylamino)ethyl]-4-[3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 137120116
N-[3-(dimethylamino)propyl]-4-[3-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 137293670
N-(2-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162370371
N-(2-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}ethyl)-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162370375
[4-(1,6-Dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 72100937
5-(4-hydroxyphenyl)-1-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-3-carboxamide
CID 137657257
N-[3-(dimethylamino) propyl]-4-[3-(3-hydroxyphenyl) imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 126672927

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (CID 110618114) is N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is O=C(NCCCc1ccc(O)cc1)c1ccc(-c2nnc3ncccn23)cc1.
What is the InChIKey of N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The InChIKey is OSIKWADTXCAJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-18-10-4-15(5-11-18)3-1-12-22-20(28)17-8-6-16(7-9-17)19-24-25-21-23-13-2-14-26(19)21/h2,4-11,13-14,27H,1,3,12H2,(H,22,28).
What are the key properties of N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide has a molecular weight of 373.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 110618114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).