2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H23N5O2 — CID 90823319

IUPAC2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=C(C)c1ccccc1NCc1cc(=O)n2[nH]c(-c3ccc(OCC)cc3)nc2n1
InChIInChI=1S/C23H23N5O2/c1-4-30-18-11-9-16(10-12-18)22-26-23-25-17(13-21(29)28(23)27-22)14-24-20-8-6-5-7-19(20)15(2)3/h5-13,24H,2,4,14H2,1,3H3,(H,25,26,27)
InChIKeyOHYBKLPHXVCMCM-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.13
Rot. Bonds7

About 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 90823319) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID90823319
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=C(C)c1ccccc1NCc1cc(=O)n2[nH]c(-c3ccc(OCC)cc3)nc2n1
InChIInChI=1S/C23H23N5O2/c1-4-30-18-11-9-16(10-12-18)22-26-23-25-17(13-21(29)28(23)27-22)14-24-20-8-6-5-7-19(20)15(2)3/h5-13,24H,2,4,14H2,1,3H3,(H,25,26,27)
InChIKeyOHYBKLPHXVCMCM-UHFFFAOYSA-N
XLogP4.13
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 90823688
2-(4-tert-butylphenyl)-5-[(2,3-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044332
5-[(4-methylanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613969
2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53045555
5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
CID 143995106
5-[(3-chloro-2-cyclopropylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155553498
5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50747463
2-(4-tert-butylphenyl)-5-[(3,4-dimethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53003235
2-phenyl-5-[(1-prop-1-en-2-ylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448317
5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53044341
5-[(4-chloroanilino)methyl]-2-(3-ethylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91397059
5-[(4-tert-butyl-2-chlorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448326

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 90823319) is 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C=C(C)c1ccccc1NCc1cc(=O)n2[nH]c(-c3ccc(OCC)cc3)nc2n1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OHYBKLPHXVCMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-4-30-18-11-9-16(10-12-18)22-26-23-25-17(13-21(29)28(23)27-22)14-24-20-8-6-5-7-19(20)15(2)3/h5-13,24H,2,4,14H2,1,3H3,(H,25,26,27).
What are the key properties of 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 401.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[(2-prop-1-en-2-ylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90823319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).