3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid

C20H14FN5O4 — CID 22256772

IUPAC3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c(C(=O)O)n1)C(=O)c1cn(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C20H14FN5O4/c21-12-5-3-4-11(8-12)9-26-10-14(13-6-1-2-7-15(13)26)16(27)18(28)23-20-22-17(19(29)30)24-25-20/h1-8,10H,9H2,(H,29,30)(H2,22,23,24,25,28)
InChIKeyXIOFVKGWTWOPDP-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.47
Rot. Bonds6

About 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid

3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 22256772) has the molecular formula C20H14FN5O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID22256772
Molecular FormulaC20H14FN5O4
Molecular Weight407.36 g/mol
Exact Mass407.10
IUPAC Name3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c(C(=O)O)n1)C(=O)c1cn(Cc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C20H14FN5O4/c21-12-5-3-4-11(8-12)9-26-10-14(13-6-1-2-7-15(13)26)16(27)18(28)23-20-22-17(19(29)30)24-25-20/h1-8,10H,9H2,(H,29,30)(H2,22,23,24,25,28)
InChIKeyXIOFVKGWTWOPDP-UHFFFAOYSA-N
XLogP2.47
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid (CID 22256772) is 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid is O=C(Nc1n[nH]c(C(=O)O)n1)C(=O)c1cn(Cc2cccc(F)c2)c2ccccc12.
What is the InChIKey of 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is XIOFVKGWTWOPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O4/c21-12-5-3-4-11(8-12)9-26-10-14(13-6-1-2-7-15(13)26)16(27)18(28)23-20-22-17(19(29)30)24-25-20/h1-8,10H,9H2,(H,29,30)(H2,22,23,24,25,28).
What are the key properties of 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid?
3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 407.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[(3-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 22256772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).