2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid

C22H20N4O3 — CID 135624059

IUPAC2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
SMILESCCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]c2ncnn12
InChIInChI=1S/C22H20N4O3/c1-2-5-19-18(20(27)25-22-23-13-24-26(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21(28)29/h3-4,6-11,13H,2,5,12H2,1H3,(H,28,29)(H,23,24,25,27)
InChIKeyOREOAKRJKYNIJK-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.33
Rot. Bonds6

About 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid

2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid (PubChem CID 135624059) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
PubChem CID135624059
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
SMILESCCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]c2ncnn12
InChIInChI=1S/C22H20N4O3/c1-2-5-19-18(20(27)25-22-23-13-24-26(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21(28)29/h3-4,6-11,13H,2,5,12H2,1H3,(H,28,29)(H,23,24,25,27)
InChIKeyOREOAKRJKYNIJK-UHFFFAOYSA-N
XLogP3.33
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(Ethoxycarbonyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 3718857
(1,1'-Biphenyl)-2-carboxamide, 4'-((1,7-dihydro-7-oxo-5-propyl-1,2,4-triazolo(4,3-a)pyrimidin-6-yl)methyl)-
CID 135450272
4-[5-Methyl-6-(phenylcarbamoyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135410507
4-[6-(Ethoxycarbonyl)-5-methyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 2792455
Methyl 4-(5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
CID 5159789
Methyl 4-[5-(3,4-dimethylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 4188896
4-(6-Carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135798680
4-[(E)-2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 10297228
4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 23498873
4-[2-[5,5,8,8-Tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 69136716
4-[[7-(1,2,4-Triazol-4-ylmethylcarbamoyl)naphthalen-2-yl]methyl]benzoic acid
CID 69705820
4-[2-[5,5,8,8-Tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 90807346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid (CID 135624059) is 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid is CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]c2ncnn12.
What is the InChIKey of 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
The InChIKey is OREOAKRJKYNIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-2-5-19-18(20(27)25-22-23-13-24-26(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21(28)29/h3-4,6-11,13H,2,5,12H2,1H3,(H,28,29)(H,23,24,25,27).
What are the key properties of 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid has a molecular weight of 388.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135624059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).