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

C15H17N3O4 — CID 135871624

IUPAC3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C15H17N3O4/c1-9(2)22-11-5-3-10(4-6-11)14-16-15(21)12(17-18-14)7-8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)(H,16,18,21)
InChIKeyDSLWXLSLVYSFCD-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.64
Rot. Bonds6

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

3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135871624) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135871624
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C15H17N3O4/c1-9(2)22-11-5-3-10(4-6-11)14-16-15(21)12(17-18-14)7-8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)(H,16,18,21)
InChIKeyDSLWXLSLVYSFCD-UHFFFAOYSA-N
XLogP1.64
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135859019
3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871625
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871640
3-[3-[4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135859010
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide
CID 136836822
3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871654
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 136836820
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
N-(2-methoxyethyl)-3-[3-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859296

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135871624) is 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid is CC(C)Oc1ccc(-c2nnc(CCC(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is DSLWXLSLVYSFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9(2)22-11-5-3-10(4-6-11)14-16-15(21)12(17-18-14)7-8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)(H,16,18,21).
What are the key properties of 3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.64, 6 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-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135871624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).