2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid

C17H16FN5O4 — CID 74235512

IUPAC2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCc1ccc(=O)n(Cc2nc(COc3cccc(F)c3)nn2CC(=O)O)n1
InChIInChI=1S/C17H16FN5O4/c1-11-5-6-16(24)23(20-11)8-15-19-14(21-22(15)9-17(25)26)10-27-13-4-2-3-12(18)7-13/h2-7H,8-10H2,1H3,(H,25,26)
InChIKeyZIGDHVSXRZWNCK-UHFFFAOYSA-N
MW373.34 g/mol
LogP0.99
Rot. Bonds7

About 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid

2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74235512) has the molecular formula C17H16FN5O4 and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID74235512
Molecular FormulaC17H16FN5O4
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCc1ccc(=O)n(Cc2nc(COc3cccc(F)c3)nn2CC(=O)O)n1
InChIInChI=1S/C17H16FN5O4/c1-11-5-6-16(24)23(20-11)8-15-19-14(21-22(15)9-17(25)26)10-27-13-4-2-3-12(18)7-13/h2-7H,8-10H2,1H3,(H,25,26)
InChIKeyZIGDHVSXRZWNCK-UHFFFAOYSA-N
XLogP0.99
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid with MolForge

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Related Compounds

3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
CID 62923349
2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117257662
(1S)-1-[2-ethyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]-N-methylethanamine
CID 131946279
methyl 2-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 117257664
2-[(3-fluorophenoxy)methyl]-1,5-dimethylimidazole
CID 117188384
6-methyl-2-(2-phenoxyethyl)pyridazin-3-one
CID 129259620
3-[2-tert-butyl-5-[(3-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]propan-1-amine
CID 131948338
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
CID 86890503
2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
CID 74239684
5-methyl-4-[(3-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 62923188
2-[2-(2,5-difluorophenyl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 62922686
5-[(3-fluorophenoxy)methyl]-3-methyl-1,2-oxazole
CID 60681199

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid (CID 74235512) is 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid is Cc1ccc(=O)n(Cc2nc(COc3cccc(F)c3)nn2CC(=O)O)n1.
What is the InChIKey of 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is ZIGDHVSXRZWNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4/c1-11-5-6-16(24)23(20-11)8-15-19-14(21-22(15)9-17(25)26)10-27-13-4-2-3-12(18)7-13/h2-7H,8-10H2,1H3,(H,25,26).
What are the key properties of 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid?
2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 373.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74235512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).