3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid

C19H17N3O4 — CID 135871625

IUPAC3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(-c2ccc(OCc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C19H17N3O4/c23-17(24)11-10-16-19(25)20-18(22-21-16)14-6-8-15(9-7-14)26-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,23,24)(H,20,22,25)
InChIKeyJZRLTHDWEKDYTJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.43
Rot. Bonds7

About 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid

3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135871625) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135871625
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(-c2ccc(OCc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C19H17N3O4/c23-17(24)11-10-16-19(25)20-18(22-21-16)14-6-8-15(9-7-14)26-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,23,24)(H,20,22,25)
InChIKeyJZRLTHDWEKDYTJ-UHFFFAOYSA-N
XLogP2.43
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135859010
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871640
3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871624
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135859138
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
CID 135868313
3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859074
N-benzyl-3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-methylpropanamide
CID 135859156
3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135859064
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871658
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859136

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135871625) is 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(-c2ccc(OCc3ccccc3)cc2)[nH]c1=O.
What is the InChIKey of 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is JZRLTHDWEKDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-17(24)11-10-16-19(25)20-18(22-21-16)14-6-8-15(9-7-14)26-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,23,24)(H,20,22,25).
What are the key properties of 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135871625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).