2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid

C17H17N3O3 — CID 156890152

IUPAC2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(-c3ccccc3)cn12
InChIInChI=1S/C17H17N3O3/c1-11(2)16-18-20(10-15(21)22)17(23)14-8-13(9-19(14)16)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyGMKLWNARSVBEHA-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.37
Rot. Bonds4

About 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid

2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid (PubChem CID 156890152) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
PubChem CID156890152
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(-c3ccccc3)cn12
InChIInChI=1S/C17H17N3O3/c1-11(2)16-18-20(10-15(21)22)17(23)14-8-13(9-19(14)16)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyGMKLWNARSVBEHA-UHFFFAOYSA-N
XLogP2.37
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-pyrimidin-4-ylacetamide
CID 156890193
2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoroethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
CID 166803282
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
CID 6625489
2-[4-[ethyl(methyl)amino]-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetic acid
CID 156890301
2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 175392787
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
CID 82512631
2-(carboxymethyl)-3-oxo-6-phenylpyridazine-4-carboxylic acid
CID 10061871
2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 170000309
2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-(2-phenylpropyl)acetamide
CID 20953634
2-[7-(1-methoxyethyl)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 156890076
methyl 2-[4-(1-cyclopropyloxyethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate
CID 156890071
2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-propylacetamide
CID 20953619

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid?
The IUPAC name of 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid (CID 156890152) is 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid.
What is the SMILES notation for 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid?
The canonical SMILES for 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid is CC(C)c1nn(CC(=O)O)c(=O)c2cc(-c3ccccc3)cn12.
What is the InChIKey of 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid?
The InChIKey is GMKLWNARSVBEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11(2)16-18-20(10-15(21)22)17(23)14-8-13(9-19(14)16)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid?
2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid has a molecular weight of 311.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid is sourced from PubChem (CID 156890152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).