2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid

C15H16F2N4O4 — CID 120697968

IUPAC2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCCOc2ccc(F)cc2F)nn1
InChIInChI=1S/C15H16F2N4O4/c16-10-3-4-13(12(17)6-10)25-5-1-2-14(22)18-7-11-8-21(20-19-11)9-15(23)24/h3-4,6,8H,1-2,5,7,9H2,(H,18,22)(H,23,24)
InChIKeyNSGYEKFIROISIY-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.12
Rot. Bonds9

About 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120697968) has the molecular formula C15H16F2N4O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120697968
Molecular FormulaC15H16F2N4O4
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC Name2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCCOc2ccc(F)cc2F)nn1
InChIInChI=1S/C15H16F2N4O4/c16-10-3-4-13(12(17)6-10)25-5-1-2-14(22)18-7-11-8-21(20-19-11)9-15(23)24/h3-4,6,8H,1-2,5,7,9H2,(H,18,22)(H,23,24)
InChIKeyNSGYEKFIROISIY-UHFFFAOYSA-N
XLogP1.12
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698942
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698055
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698577
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
2-[4-[[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697881
2-[4-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698334
2-[4-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698776
2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
CID 119187526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid (CID 120697968) is 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)CCCOc2ccc(F)cc2F)nn1.
What is the InChIKey of 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is NSGYEKFIROISIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O4/c16-10-3-4-13(12(17)6-10)25-5-1-2-14(22)18-7-11-8-21(20-19-11)9-15(23)24/h3-4,6,8H,1-2,5,7,9H2,(H,18,22)(H,23,24).
What are the key properties of 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 354.31 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).